4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid

C15H18N4O3 — CID 135710988

IUPAC4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid
SMILESCCCC(c1ccc(C(=O)O)cc1)c1c(N)nc(N)[nH]c1=O
InChIInChI=1S/C15H18N4O3/c1-2-3-10(8-4-6-9(7-5-8)14(21)22)11-12(16)18-15(17)19-13(11)20/h4-7,10H,2-3H2,1H3,(H,21,22)(H5,16,17,18,19,20)
InChIKeyLKZPCAWWPKLSTP-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.56
Rot. Bonds5

About 4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid

4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid (PubChem CID 135710988) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid
PubChem CID135710988
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid
SMILESCCCC(c1ccc(C(=O)O)cc1)c1c(N)nc(N)[nH]c1=O
InChIInChI=1S/C15H18N4O3/c1-2-3-10(8-4-6-9(7-5-8)14(21)22)11-12(16)18-15(17)19-13(11)20/h4-7,10H,2-3H2,1H3,(H,21,22)(H5,16,17,18,19,20)
InChIKeyLKZPCAWWPKLSTP-UHFFFAOYSA-N
XLogP1.56
TPSA135.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-diamino-5-pentan-2-yl-1H-pyrimidin-6-one
CID 135491160
2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one
CID 135489101
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate
CID 135548178
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate
CID 135426807
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate
CID 135440348
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
bis(4-aminobenzoic acid);butane-1,1-diol
CID 66968350
4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455
4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid
CID 3382960
4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid
CID 68502358
4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one
CID 157066962
4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid
CID 135468024

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid?
The IUPAC name of 4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid (CID 135710988) is 4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid.
What is the SMILES notation for 4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid?
The canonical SMILES for 4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid is CCCC(c1ccc(C(=O)O)cc1)c1c(N)nc(N)[nH]c1=O.
What is the InChIKey of 4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid?
The InChIKey is LKZPCAWWPKLSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-2-3-10(8-4-6-9(7-5-8)14(21)22)11-12(16)18-15(17)19-13(11)20/h4-7,10H,2-3H2,1H3,(H,21,22)(H5,16,17,18,19,20).
What are the key properties of 4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid?
4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid is sourced from PubChem (CID 135710988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).