2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid

C16H14N4O4 — CID 110429943

IUPAC2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid
SMILESCc1cc2c(=O)n(CC(=O)Nc3ccccc3C(=O)O)cnc2[nH]1
InChIInChI=1S/C16H14N4O4/c1-9-6-11-14(18-9)17-8-20(15(11)22)7-13(21)19-12-5-3-2-4-10(12)16(23)24/h2-6,8,18H,7H2,1H3,(H,19,21)(H,23,24)
InChIKeyIOAVZMMDHYHPEA-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.37
Rot. Bonds4

About 2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid

2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid (PubChem CID 110429943) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid
PubChem CID110429943
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid
SMILESCc1cc2c(=O)n(CC(=O)Nc3ccccc3C(=O)O)cnc2[nH]1
InChIInChI=1S/C16H14N4O4/c1-9-6-11-14(18-9)17-8-20(15(11)22)7-13(21)19-12-5-3-2-4-10(12)16(23)24/h2-6,8,18H,7H2,1H3,(H,19,21)(H,23,24)
InChIKeyIOAVZMMDHYHPEA-UHFFFAOYSA-N
XLogP1.37
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid with MolForge

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Related Compounds

N-(3-hydroxyphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110429799
N-(4-chloro-2-methylphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110429967
N-(5-chloro-2-methoxyphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110430077
2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N,N-dipropylacetamide
CID 110429772
ethyl 2-[[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4612162
N-(2-methylphenyl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 18165508
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
CID 3243625
N-(2-methylsulfanylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 4808995
2-(6-methyl-4-oxoquinazolin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55733182
ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate
CID 50826180
N-cyclopropyl-2-[[2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 16610686
N-(3,4-dimethylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 852114

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid (CID 110429943) is 2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid is Cc1cc2c(=O)n(CC(=O)Nc3ccccc3C(=O)O)cnc2[nH]1.
What is the InChIKey of 2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid?
The InChIKey is IOAVZMMDHYHPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-9-6-11-14(18-9)17-8-20(15(11)22)7-13(21)19-12-5-3-2-4-10(12)16(23)24/h2-6,8,18H,7H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid?
2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid has a molecular weight of 326.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 110429943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).