2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C18H20N4O5 — CID 13017936

IUPAC2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(=O)NC(C(=O)Nc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1)C(C)C
InChIInChI=1S/C18H20N4O5/c1-9(2)14(20-10(3)23)17(25)21-12-6-4-11(5-7-12)15-19-8-13(18(26)27)16(24)22-15/h4-9,14H,1-3H3,(H,20,23)(H,21,25)(H,26,27)(H,19,22,24)
InChIKeyIIYHMSXWVKRDPV-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.23
Rot. Bonds6

About 2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 13017936) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID13017936
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(=O)NC(C(=O)Nc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1)C(C)C
InChIInChI=1S/C18H20N4O5/c1-9(2)14(20-10(3)23)17(25)21-12-6-4-11(5-7-12)15-19-8-13(18(26)27)16(24)22-15/h4-9,14H,1-3H3,(H,20,23)(H,21,25)(H,26,27)(H,19,22,24)
InChIKeyIIYHMSXWVKRDPV-UHFFFAOYSA-N
XLogP1.23
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 13017924
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
4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
CID 61398318
2-acetamido-3-methyl-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]butanamide
CID 102554949
2-acetamido-N-(4-bromophenyl)-3-methylbutanamide
CID 17391080
2-[5-[(2-acetamido-3-methylbutanoyl)amino]-2-pyridinyl]acetic acid
CID 107339173
6-oxo-2-(4-propoxyphenyl)-1H-pyrimidine-5-carboxylic acid
CID 82168270
2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide
CID 86737732
N-(2-acetamidoethyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 70725726
6-oxo-2-(4-pentylphenyl)-1H-pyrimidine-5-carboxylic acid
CID 21393239
2-acetamido-3-methyl-N-(6-piperidin-1-yl-3-pyridinyl)butanamide
CID 18143999

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 13017936) is 2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is CC(=O)NC(C(=O)Nc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1)C(C)C.
What is the InChIKey of 2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is IIYHMSXWVKRDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-9(2)14(20-10(3)23)17(25)21-12-6-4-11(5-7-12)15-19-8-13(18(26)27)16(24)22-15/h4-9,14H,1-3H3,(H,20,23)(H,21,25)(H,26,27)(H,19,22,24).
What are the key properties of 2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-acetamido-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 13017936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).