6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate

C42H38N8O14 — CID 157286195

IUPAC6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)O)ncn1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)OC)ncn1
InChIInChI=1S/C18H17N3O5.C17H15N3O5.C7H6N2O4/c1-25-17(23)11-3-5-12-10(7-11)4-6-13(12)21-16(22)14-8-15(18(24)26-2)20-9-19-14;1-25-17(24)10-2-4-11-9(6-10)3-5-12(11)20-15(21)13-7-14(16(22)23)19-8-18-13;1-13-7(12)5-2-4(6(10)11)8-3-9-5/h3,5,7-9,13H,4,6H2,1-2H3,(H,21,22);2,4,6-8,12H,3,5H2,1H3,(H,20,21)(H,22,23);2-3H,1H3,(H,10,11)/t13-;12-;/m00./s1
InChIKeyBAGLGQKHWVZMCK-GCEBAFJCSA-N
MW878.81 g/mol
LogP2.81
Rot. Bonds10

About 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate

6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate (PubChem CID 157286195) has the molecular formula C42H38N8O14 and a molecular weight of 878.81 g/mol. Its IUPAC name is 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
PubChem CID157286195
Molecular FormulaC42H38N8O14
Molecular Weight878.81 g/mol
Exact Mass878.25
IUPAC Name6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)O)ncn1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)OC)ncn1
InChIInChI=1S/C18H17N3O5.C17H15N3O5.C7H6N2O4/c1-25-17(23)11-3-5-12-10(7-11)4-6-13(12)21-16(22)14-8-15(18(24)26-2)20-9-19-14;1-25-17(24)10-2-4-11-9(6-10)3-5-12(11)20-15(21)13-7-14(16(22)23)19-8-18-13;1-13-7(12)5-2-4(6(10)11)8-3-9-5/h3,5,7-9,13H,4,6H2,1-2H3,(H,21,22);2,4,6-8,12H,3,5H2,1H3,(H,20,21)(H,22,23);2-3H,1H3,(H,10,11)/t13-;12-;/m00./s1
InChIKeyBAGLGQKHWVZMCK-GCEBAFJCSA-N
XLogP2.81
TPSA315.34 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.81
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate with MolForge

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Related Compounds

methyl (1S)-1-[(7-amino-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 143345113
(1S)-1-[[6-[[2-(4-fluoro-3-methylphenyl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 71123383
methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 71123365
methyl 1-formyl-2,3-dihydro-1H-indene-5-carboxylate
CID 86071683
methyl (1S)-1-[[2-cyano-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686343
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrimidine-4,6-dicarboxamide
CID 58686089
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686578
5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 161190350
5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride
CID 161261435
methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride
CID 160698061
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-hydroxy-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 161444725

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The IUPAC name of 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate (CID 157286195) is 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate.
What is the SMILES notation for 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The canonical SMILES for 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate is COC(=O)c1cc(C(=O)O)ncn1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)OC)ncn1.
What is the InChIKey of 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The InChIKey is BAGLGQKHWVZMCK-GCEBAFJCSA-N. The full InChI is InChI=1S/C18H17N3O5.C17H15N3O5.C7H6N2O4/c1-25-17(23)11-3-5-12-10(7-11)4-6-13(12)21-16(22)14-8-15(18(24)26-2)20-9-19-14;1-25-17(24)10-2-4-11-9(6-10)3-5-12(11)20-15(21)13-7-14(16(22)23)19-8-18-13;1-13-7(12)5-2-4(6(10)11)8-3-9-5/h3,5,7-9,13H,4,6H2,1-2H3,(H,21,22);2,4,6-8,12H,3,5H2,1H3,(H,20,21)(H,22,23);2-3H,1H3,(H,10,11)/t13-;12-;/m00./s1.
What are the key properties of 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate has a molecular weight of 878.81 g/mol, XLogP of 2.81, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 157286195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).