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

C40H32N10O10 — CID 159673429

IUPAC6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@H]2CCc3cc(C#N)ccc32)ncn1.COC(=O)c1cc(C(=O)O)ncn1.N#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C17H14N4O3.C16H12N4O3.C7H6N2O4/c1-24-17(23)15-7-14(19-9-20-15)16(22)21-13-5-3-11-6-10(8-18)2-4-12(11)13;17-7-9-1-3-11-10(5-9)2-4-12(11)20-15(21)13-6-14(16(22)23)19-8-18-13;1-13-7(12)5-2-4(6(10)11)8-3-9-5/h2,4,6-7,9,13H,3,5H2,1H3,(H,21,22);1,3,5-6,8,12H,2,4H2,(H,20,21)(H,22,23);2-3H,1H3,(H,10,11)/t13-;12-;/m00./s1
InChIKeyMUHDGRBQEBEDTN-GCEBAFJCSA-N
MW812.76 g/mol
LogP2.98
Rot. Bonds8

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

6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate (PubChem CID 159673429) has the molecular formula C40H32N10O10 and a molecular weight of 812.76 g/mol. Its IUPAC name is 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
PubChem CID159673429
Molecular FormulaC40H32N10O10
Molecular Weight812.76 g/mol
Exact Mass812.23
IUPAC Name6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@H]2CCc3cc(C#N)ccc32)ncn1.COC(=O)c1cc(C(=O)O)ncn1.N#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C17H14N4O3.C16H12N4O3.C7H6N2O4/c1-24-17(23)15-7-14(19-9-20-15)16(22)21-13-5-3-11-6-10(8-18)2-4-12(11)13;17-7-9-1-3-11-10(5-9)2-4-12(11)20-15(21)13-6-14(16(22)23)19-8-18-13;1-13-7(12)5-2-4(6(10)11)8-3-9-5/h2,4,6-7,9,13H,3,5H2,1H3,(H,21,22);1,3,5-6,8,12H,2,4H2,(H,20,21)(H,22,23);2-3H,1H3,(H,10,11)/t13-;12-;/m00./s1
InChIKeyMUHDGRBQEBEDTN-GCEBAFJCSA-N
XLogP2.98
TPSA310.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.76
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

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Related Compounds

[Amino-[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl] 6-[[[4-(1-carbamoyl-5-cyano-2,3-dihydroinden-1-yl)-3-methylphenyl]-fluoromethyl]carbamoyl]pyrimidine-4-carboxylate
CID 69381098
methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
CID 58686071
methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
CID 58686108
methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
CID 58686280
6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 58686576
6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 58686622
6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 58686925
2-[(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methoxycarbonyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]acetic acid
CID 58686990
methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
CID 58687161
methyl 6-[(5-cyano-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrimidine-4-carboxylate
CID 72391812
methyl 6-[[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
CID 136056990
6-[[(1S)-5-methoxycarbonyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 143272825

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The IUPAC name of 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate (CID 159673429) is 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate.
What is the SMILES notation for 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The canonical SMILES for 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate is COC(=O)c1cc(C(=O)N[C@H]2CCc3cc(C#N)ccc32)ncn1.COC(=O)c1cc(C(=O)O)ncn1.N#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1.
What is the InChIKey of 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The InChIKey is MUHDGRBQEBEDTN-GCEBAFJCSA-N. The full InChI is InChI=1S/C17H14N4O3.C16H12N4O3.C7H6N2O4/c1-24-17(23)15-7-14(19-9-20-15)16(22)21-13-5-3-11-6-10(8-18)2-4-12(11)13;17-7-9-1-3-11-10(5-9)2-4-12(11)20-15(21)13-6-14(16(22)23)19-8-18-13;1-13-7(12)5-2-4(6(10)11)8-3-9-5/h2,4,6-7,9,13H,3,5H2,1H3,(H,21,22);1,3,5-6,8,12H,2,4H2,(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-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate has a molecular weight of 812.76 g/mol, XLogP of 2.98, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 159673429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).