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

C18H17N3O5 — CID 58686622

IUPAC6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESCOC(=O)Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C18H17N3O5/c1-26-16(22)7-10-2-4-12-11(6-10)3-5-13(12)21-17(23)14-8-15(18(24)25)20-9-19-14/h2,4,6,8-9,13H,3,5,7H2,1H3,(H,21,23)(H,24,25)/t13-/m0/s1
InChIKeyZXSKGFYHKPKMFD-ZDUSSCGKSA-N
MW355.35 g/mol
LogP1.31
Rot. Bonds5

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

6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 58686622) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID58686622
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESCOC(=O)Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C18H17N3O5/c1-26-16(22)7-10-2-4-12-11(6-10)3-5-13(12)21-17(23)14-8-15(18(24)25)20-9-19-14/h2,4,6,8-9,13H,3,5,7H2,1H3,(H,21,23)(H,24,25)/t13-/m0/s1
InChIKeyZXSKGFYHKPKMFD-ZDUSSCGKSA-N
XLogP1.31
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
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

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid (CID 58686622) is 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid is COC(=O)Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1.
What is the InChIKey of 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is ZXSKGFYHKPKMFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-26-16(22)7-10-2-4-12-11(6-10)3-5-13(12)21-17(23)14-8-15(18(24)25)20-9-19-14/h2,4,6,8-9,13H,3,5,7H2,1H3,(H,21,23)(H,24,25)/t13-/m0/s1.
What are the key properties of 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 355.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 58686622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).