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

C17H15N3O5 — CID 58686576

IUPAC6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C17H15N3O5/c1-25-17(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/h2,4,6-8,12H,3,5H2,1H3,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyDWVRRVCKZZUAAL-LBPRGKRZSA-N
MW341.32 g/mol
LogP1.38
Rot. Bonds4

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

6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 58686576) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID58686576
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C17H15N3O5/c1-25-17(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/h2,4,6-8,12H,3,5H2,1H3,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyDWVRRVCKZZUAAL-LBPRGKRZSA-N
XLogP1.38
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
Methyl 6-(4-fluoro-3-methylbenzylcarbamoyl)pyrimidine-4-carboxylate
CID 12997477
1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25003925

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?
The IUPAC name of 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid (CID 58686576) is 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)ncn1.
What is the InChIKey of 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is DWVRRVCKZZUAAL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-25-17(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/h2,4,6-8,12H,3,5H2,1H3,(H,20,21)(H,22,23)/t12-/m0/s1.
What are the key properties of 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 341.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 58686576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).