(4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one

C101H103BrClF12N19O8S — CID 158269544

IUPAC(4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2cccc(-c3cccc(Cl)c3)c2)(C2CCCNC2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(C(=O)NC4CC4)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(F)(F)F)nc2)[C@@](C)(c2cccc(OC(F)(F)F)c2)N=C1N.CN1C(=O)[C@@](C)(c2ccc(C(C)(C)C)cc2)[C@@H](c2cc(Br)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(F)(F)F)nc2)[C@@](C)(c2cccc(OC(F)(F)F)c2)N=C1N
InChIInChI=1S/C22H24N4O2.C21H23ClN4O.C20H24BrN3OS.2C19H16F6N4O2/c1-22(13-19(27)26(2)21(23)25-22)17-8-4-6-15(12-17)14-5-3-7-16(11-14)20(28)24-18-9-10-18;1-26-19(27)21(25-20(26)23,17-8-4-10-24-13-17)16-7-2-5-14(11-16)15-6-3-9-18(22)12-15;1-19(2,3)12-6-8-13(9-7-12)20(4)16(15-10-14(21)11-26-15)23-18(22)24(5)17(20)25;2*1-17(11-4-3-5-12(8-11)31-19(23,24)25)14(15(30)29(2)16(26)28-17)10-6-7-13(27-9-10)18(20,21)22/h3-8,11-12,18H,9-10,13H2,1-2H3,(H2,23,25)(H,24,28);2-3,5-7,9,11-12,17,24H,4,8,10,13H2,1H3,(H2,23,25);6-11,16H,1-5H3,(H2,22,23);2*3-9,14H,1-2H3,(H2,26,28)/t22-;;16-,20+;14-,17+;14-,17-/m0.101/s1
InChIKeyGIVXJXQQHAFDNA-AYZCCUNYSA-N
MW2086.46 g/mol
LogP17.79
Rot. Bonds15

About (4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one

(4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one (PubChem CID 158269544) has the molecular formula C101H103BrClF12N19O8S and a molecular weight of 2086.46 g/mol. Its IUPAC name is (4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one
PubChem CID158269544
Molecular FormulaC101H103BrClF12N19O8S
Molecular Weight2086.46 g/mol
Exact Mass2083.66
IUPAC Name(4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2cccc(-c3cccc(Cl)c3)c2)(C2CCCNC2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(C(=O)NC4CC4)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(F)(F)F)nc2)[C@@](C)(c2cccc(OC(F)(F)F)c2)N=C1N.CN1C(=O)[C@@](C)(c2ccc(C(C)(C)C)cc2)[C@@H](c2cc(Br)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(F)(F)F)nc2)[C@@](C)(c2cccc(OC(F)(F)F)c2)N=C1N
InChIInChI=1S/C22H24N4O2.C21H23ClN4O.C20H24BrN3OS.2C19H16F6N4O2/c1-22(13-19(27)26(2)21(23)25-22)17-8-4-6-15(12-17)14-5-3-7-16(11-14)20(28)24-18-9-10-18;1-26-19(27)21(25-20(26)23,17-8-4-10-24-13-17)16-7-2-5-14(11-16)15-6-3-9-18(22)12-15;1-19(2,3)12-6-8-13(9-7-12)20(4)16(15-10-14(21)11-26-15)23-18(22)24(5)17(20)25;2*1-17(11-4-3-5-12(8-11)31-19(23,24)25)14(15(30)29(2)16(26)28-17)10-6-7-13(27-9-10)18(20,21)22/h3-8,11-12,18H,9-10,13H2,1-2H3,(H2,23,25)(H,24,28);2-3,5-7,9,11-12,17,24H,4,8,10,13H2,1H3,(H2,23,25);6-11,16H,1-5H3,(H2,22,23);2*3-9,14H,1-2H3,(H2,26,28)/t22-;;16-,20+;14-,17+;14-,17-/m0.101/s1
InChIKeyGIVXJXQQHAFDNA-AYZCCUNYSA-N
XLogP17.79
TPSA378.82 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002086.46
LogP ≤ 517.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze (4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one?
The IUPAC name of (4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one (CID 158269544) is (4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one.
What is the SMILES notation for (4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one?
The canonical SMILES for (4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one is CN1C(=O)C(c2cccc(-c3cccc(Cl)c3)c2)(C2CCCNC2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(C(=O)NC4CC4)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(F)(F)F)nc2)[C@@](C)(c2cccc(OC(F)(F)F)c2)N=C1N.CN1C(=O)[C@@](C)(c2ccc(C(C)(C)C)cc2)[C@@H](c2cc(Br)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(F)(F)F)nc2)[C@@](C)(c2cccc(OC(F)(F)F)c2)N=C1N.
What is the InChIKey of (4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one?
The InChIKey is GIVXJXQQHAFDNA-AYZCCUNYSA-N. The full InChI is InChI=1S/C22H24N4O2.C21H23ClN4O.C20H24BrN3OS.2C19H16F6N4O2/c1-22(13-19(27)26(2)21(23)25-22)17-8-4-6-15(12-17)14-5-3-7-16(11-14)20(28)24-18-9-10-18;1-26-19(27)21(25-20(26)23,17-8-4-10-24-13-17)16-7-2-5-14(11-16)15-6-3-9-18(22)12-15;1-19(2,3)12-6-8-13(9-7-12)20(4)16(15-10-14(21)11-26-15)23-18(22)24(5)17(20)25;2*1-17(11-4-3-5-12(8-11)31-19(23,24)25)14(15(30)29(2)16(26)28-17)10-6-7-13(27-9-10)18(20,21)22/h3-8,11-12,18H,9-10,13H2,1-2H3,(H2,23,25)(H,24,28);2-3,5-7,9,11-12,17,24H,4,8,10,13H2,1H3,(H2,23,25);6-11,16H,1-5H3,(H2,22,23);2*3-9,14H,1-2H3,(H2,26,28)/t22-;;16-,20+;14-,17+;14-,17-/m0.101/s1.
What are the key properties of (4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one?
(4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one has a molecular weight of 2086.46 g/mol, XLogP of 17.79, 15 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-piperidin-3-ylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-N-cyclopropylbenzamide;(5S,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 158269544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).