1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

C13H14N4O4 — CID 107602542

IUPAC1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCOc1cc(C)nc(NC(=O)Cn2cccc2C(=O)O)n1
InChIInChI=1S/C13H14N4O4/c1-8-6-11(21-2)16-13(14-8)15-10(18)7-17-5-3-4-9(17)12(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,14,15,16,18)
InChIKeyKCAGOSSOTFPKMO-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.93
Rot. Bonds5

About 1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 107602542) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID107602542
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCOc1cc(C)nc(NC(=O)Cn2cccc2C(=O)O)n1
InChIInChI=1S/C13H14N4O4/c1-8-6-11(21-2)16-13(14-8)15-10(18)7-17-5-3-4-9(17)12(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,14,15,16,18)
InChIKeyKCAGOSSOTFPKMO-UHFFFAOYSA-N
XLogP0.93
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-amino-2-oxo-1-pyridinyl)-N-(4-methoxy-6-methylpyrimidin-2-yl)acetamide
CID 107605355
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397
1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325428
5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3-methyl-5-oxopentanoic acid
CID 107605563
2-(4-aminophenyl)-N-(4-methoxy-6-methylpyrimidin-2-yl)acetamide
CID 107600198
N-(4-methoxy-6-methylpyrimidin-2-yl)-2-piperidin-4-ylsulfanylacetamide
CID 107600136
1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323747
1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 83170239
N-(4,6-dimethoxypyrimidin-2-yl)-2-piperazin-1-ylacetamide;hydrochloride
CID 17221317
1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325609
2-anilino-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 103606554
2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid
CID 88700432

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 107602542) is 1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is COc1cc(C)nc(NC(=O)Cn2cccc2C(=O)O)n1.
What is the InChIKey of 1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is KCAGOSSOTFPKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-8-6-11(21-2)16-13(14-8)15-10(18)7-17-5-3-4-9(17)12(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,14,15,16,18).
What are the key properties of 1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 107602542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).