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

C16H12N4O3 — CID 58686925

IUPAC6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESN#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C16H12N4O3/c17-7-9-1-3-11-10(5-9)2-4-12(11)20-15(21)13-6-14(16(22)23)19-8-18-13/h1,3,5-6,8,12H,2,4H2,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyFSBWHCRZWVYONI-LBPRGKRZSA-N
MW308.30 g/mol
LogP1.46
Rot. Bonds3

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

6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 58686925) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID58686925
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESN#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C16H12N4O3/c17-7-9-1-3-11-10(5-9)2-4-12(11)20-15(21)13-6-14(16(22)23)19-8-18-13/h1,3,5-6,8,12H,2,4H2,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyFSBWHCRZWVYONI-LBPRGKRZSA-N
XLogP1.46
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
US8822534, Example 5-12
CID 59607908
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11510970
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11511291
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11532443
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11547715
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11583484
(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11592134
6-(4-Fluoro-3-methylbenzylcarbamoyl)pyrimidine-4-carboxylic acid
CID 11694935
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11698612
1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25003925
1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25003926

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?
The IUPAC name of 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid (CID 58686925) is 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid is 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?
The InChIKey is FSBWHCRZWVYONI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H12N4O3/c17-7-9-1-3-11-10(5-9)2-4-12(11)20-15(21)13-6-14(16(22)23)19-8-18-13/h1,3,5-6,8,12H,2,4H2,(H,20,21)(H,22,23)/t12-/m0/s1.
What are the key properties of 6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
6-[[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 308.30 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 58686925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).