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

C18H20N4O5 — CID 54450812

IUPAC2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(=O)N(C(=O)C(N)C(C)C)c1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C18H20N4O5/c1-9(2)14(19)17(25)22(10(3)23)12-6-4-11(5-7-12)15-20-8-13(18(26)27)16(24)21-15/h4-9,14H,19H2,1-3H3,(H,26,27)(H,20,21,24)
InChIKeyWUVQFRMNSVRVHP-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.00
Rot. Bonds5

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

2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 54450812) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID54450812
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(=O)N(C(=O)C(N)C(C)C)c1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C18H20N4O5/c1-9(2)14(19)17(25)22(10(3)23)12-6-4-11(5-7-12)15-20-8-13(18(26)27)16(24)21-15/h4-9,14H,19H2,1-3H3,(H,26,27)(H,20,21,24)
InChIKeyWUVQFRMNSVRVHP-UHFFFAOYSA-N
XLogP1.00
TPSA146.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

9-anilino-6-methyl-4-oxo-6,7-dihydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 13131705
6-Methyl-9-(2-methylanilino)-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 13292078
9-anilino-6-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 13369414
(9E)-6-methyl-9-[(3-methylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 13884697
6-Methyl-9-(3-methylanilino)-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 13369388
(9E)-6-methyl-4-oxo-9-[[4-(trifluoromethyl)anilino]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 13884715
(6S)-9-anilino-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 71458101
(6R)-9-anilino-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 118718832
FR 50948
CID 133259
(9E)-9-(anilinomethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 13884708
(9E)-6-methyl-9-[(4-methylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 13884712
(9E)-9-(anilinomethylidene)-8-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44457939

Frequently Asked Questions

What is the IUPAC name of 2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 54450812) is 2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is CC(=O)N(C(=O)C(N)C(C)C)c1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is WUVQFRMNSVRVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-9(2)14(19)17(25)22(10(3)23)12-6-4-11(5-7-12)15-20-8-13(18(26)27)16(24)21-15/h4-9,14H,19H2,1-3H3,(H,26,27)(H,20,21,24).
What are the key properties of 2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[acetyl-(2-amino-3-methylbutanoyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 54450812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).