2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C16H16N4O5 — CID 13017924

IUPAC2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(=O)N[C@@H](C)C(=O)Nc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C16H16N4O5/c1-8(18-9(2)21)14(22)19-11-5-3-10(4-6-11)13-17-7-12(16(24)25)15(23)20-13/h3-8H,1-2H3,(H,18,21)(H,19,22)(H,24,25)(H,17,20,23)/t8-/m0/s1
InChIKeySBUSDSDFDUKGMT-QMMMGPOBSA-N
MW344.33 g/mol
LogP0.60
Rot. Bonds5

About 2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 13017924) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID13017924
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(=O)N[C@@H](C)C(=O)Nc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C16H16N4O5/c1-8(18-9(2)21)14(22)19-11-5-3-10(4-6-11)13-17-7-12(16(24)25)15(23)20-13/h3-8H,1-2H3,(H,18,21)(H,19,22)(H,24,25)(H,17,20,23)/t8-/m0/s1
InChIKeySBUSDSDFDUKGMT-QMMMGPOBSA-N
XLogP0.60
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 13017936
2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole
CID 70572438
2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 54450812
6-oxo-2-(4-propoxyphenyl)-1H-pyrimidine-5-carboxylic acid
CID 82168270
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide
CID 86737732
6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid
CID 21393239
1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227099
6-oxo-N-(4-phenoxyphenyl)-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648652
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
2-acetamido-N-(4-methylphenyl)propanamide;ethane;molecular hydrogen;propane
CID 177324466
N-(2-acetamidoethyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 70725726

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 13017924) is 2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is CC(=O)N[C@@H](C)C(=O)Nc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is SBUSDSDFDUKGMT-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-8(18-9(2)21)14(22)19-11-5-3-10(4-6-11)13-17-7-12(16(24)25)15(23)20-13/h3-8H,1-2H3,(H,18,21)(H,19,22)(H,24,25)(H,17,20,23)/t8-/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 13017924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).