6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride

C66H65ClF5N15O9 — CID 159721218

IUPAC6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride
SMILESC[C@H](NC(=O)c1cc(C(=O)O)ncn1)c1ccc(F)cc1.C[C@H](NC(=O)c1cc(N)ncn1)c1ccc(F)cc1.C[C@H](NC(=O)c1cc(NC(=O)Cc2ccc(F)cc2)ncn1)c1ccc(F)cc1.C[C@H](NC(=O)c1cc(NC(=O)OC(C)(C)C)ncn1)c1ccc(F)cc1.Cl
InChIInChI=1S/C21H18F2N4O2.C18H21FN4O3.C14H12FN3O3.C13H13FN4O.ClH/c1-13(15-4-8-17(23)9-5-15)26-21(29)18-11-19(25-12-24-18)27-20(28)10-14-2-6-16(22)7-3-14;1-11(12-5-7-13(19)8-6-12)22-16(24)14-9-15(21-10-20-14)23-17(25)26-18(2,3)4;1-8(9-2-4-10(15)5-3-9)18-13(19)11-6-12(14(20)21)17-7-16-11;1-8(9-2-4-10(14)5-3-9)18-13(19)11-6-12(15)17-7-16-11;/h2-9,11-13H,10H2,1H3,(H,26,29)(H,24,25,27,28);5-11H,1-4H3,(H,22,24)(H,20,21,23,25);2-8H,1H3,(H,18,19)(H,20,21);2-8H,1H3,(H,18,19)(H2,15,16,17);1H/t13-;11-;2*8-;/m0000./s1
InChIKeyRYSHPAAQIZPRPF-IRDQLSAOSA-N
MW1342.78 g/mol
LogP10.80
Rot. Bonds17

About 6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride

6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride (PubChem CID 159721218) has the molecular formula C66H65ClF5N15O9 and a molecular weight of 1342.78 g/mol. Its IUPAC name is 6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride
PubChem CID159721218
Molecular FormulaC66H65ClF5N15O9
Molecular Weight1342.78 g/mol
Exact Mass1341.47
IUPAC Name6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride
SMILESC[C@H](NC(=O)c1cc(C(=O)O)ncn1)c1ccc(F)cc1.C[C@H](NC(=O)c1cc(N)ncn1)c1ccc(F)cc1.C[C@H](NC(=O)c1cc(NC(=O)Cc2ccc(F)cc2)ncn1)c1ccc(F)cc1.C[C@H](NC(=O)c1cc(NC(=O)OC(C)(C)C)ncn1)c1ccc(F)cc1.Cl
InChIInChI=1S/C21H18F2N4O2.C18H21FN4O3.C14H12FN3O3.C13H13FN4O.ClH/c1-13(15-4-8-17(23)9-5-15)26-21(29)18-11-19(25-12-24-18)27-20(28)10-14-2-6-16(22)7-3-14;1-11(12-5-7-13(19)8-6-12)22-16(24)14-9-15(21-10-20-14)23-17(25)26-18(2,3)4;1-8(9-2-4-10(15)5-3-9)18-13(19)11-6-12(14(20)21)17-7-16-11;1-8(9-2-4-10(14)5-3-9)18-13(19)11-6-12(15)17-7-16-11;/h2-9,11-13H,10H2,1H3,(H,26,29)(H,24,25,27,28);5-11H,1-4H3,(H,22,24)(H,20,21,23,25);2-8H,1H3,(H,18,19)(H,20,21);2-8H,1H3,(H,18,19)(H2,15,16,17);1H/t13-;11-;2*8-;/m0000./s1
InChIKeyRYSHPAAQIZPRPF-IRDQLSAOSA-N
XLogP10.80
TPSA350.27 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001342.78
LogP ≤ 510.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride with MolForge

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Related Compounds

6-amino-5-chloro-N-piperidin-4-ylpyrimidine-4-carboxamide;6-amino-5-chloropyrimidine-4-carboxylic acid;6-amino-5-chloro-N-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]pyrimidine-4-carboxamide;tert-butyl 4-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate;2-[3-(trifluoromethyl)anilino]acetic acid
CID 158927938
6-Amino-5-chloropyrimidine-4-carboxylic acid;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-4-ylethanone;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone;tert-butyl 4-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate;2-[3-(trifluoromethyl)anilino]acetic acid
CID 160101094
4-N-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluorophenyl)methyl]-4-N-[(1R)-2,2,2-trifluoro-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 160440969
N-[(4-aminocyclohexyl)methyl]-5-[3-(4-fluoro-3-methylphenyl)propanoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 157101915
7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 157140106
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid
CID 157300368
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-(cyclopropylmethyl)-6-fluoro-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid
CID 157442854
4-N,6-N-bis[dideuterio-(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[[dideuterio-(4-fluoro-3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid
CID 157899520
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(4-methyl-2,3-dihydro-1H-inden-1-yl)pyrimidine-4,6-dicarboxamide
CID 157992306
6-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoate
CID 158197999
6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 158370190
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid
CID 159029077

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride (CID 159721218) is 6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride is C[C@H](NC(=O)c1cc(C(=O)O)ncn1)c1ccc(F)cc1.C[C@H](NC(=O)c1cc(N)ncn1)c1ccc(F)cc1.C[C@H](NC(=O)c1cc(NC(=O)Cc2ccc(F)cc2)ncn1)c1ccc(F)cc1.C[C@H](NC(=O)c1cc(NC(=O)OC(C)(C)C)ncn1)c1ccc(F)cc1.Cl.
What is the InChIKey of 6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?
The InChIKey is RYSHPAAQIZPRPF-IRDQLSAOSA-N. The full InChI is InChI=1S/C21H18F2N4O2.C18H21FN4O3.C14H12FN3O3.C13H13FN4O.ClH/c1-13(15-4-8-17(23)9-5-15)26-21(29)18-11-19(25-12-24-18)27-20(28)10-14-2-6-16(22)7-3-14;1-11(12-5-7-13(19)8-6-12)22-16(24)14-9-15(21-10-20-14)23-17(25)26-18(2,3)4;1-8(9-2-4-10(15)5-3-9)18-13(19)11-6-12(14(20)21)17-7-16-11;1-8(9-2-4-10(14)5-3-9)18-13(19)11-6-12(15)17-7-16-11;/h2-9,11-13H,10H2,1H3,(H,26,29)(H,24,25,27,28);5-11H,1-4H3,(H,22,24)(H,20,21,23,25);2-8H,1H3,(H,18,19)(H,20,21);2-8H,1H3,(H,18,19)(H2,15,16,17);1H/t13-;11-;2*8-;/m0000./s1.
What are the key properties of 6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?
6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride has a molecular weight of 1342.78 g/mol, XLogP of 10.80, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;tert-butyl N-[6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidin-4-yl]carbamate;6-[[2-(4-fluorophenyl)acetyl]amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide;6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 159721218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).