4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid

C17H20N4O2 — CID 113194251

IUPAC4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(NC2CCCC2)n1
InChIInChI=1S/C17H20N4O2/c1-11-10-15(19-14-8-6-12(7-9-14)16(22)23)21-17(18-11)20-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,22,23)(H2,18,19,20,21)
InChIKeyIAPTUDHJXFGDKV-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.58
Rot. Bonds5

About 4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid

4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194251) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194251
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(NC2CCCC2)n1
InChIInChI=1S/C17H20N4O2/c1-11-10-15(19-14-8-6-12(7-9-14)16(22)23)21-17(18-11)20-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,22,23)(H2,18,19,20,21)
InChIKeyIAPTUDHJXFGDKV-UHFFFAOYSA-N
XLogP3.58
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194298
4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193209
1-[4-[[4-(cyclopentylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112909732
4-N-(4-chlorophenyl)-2-N-cycloheptyl-6-methylpyrimidine-2,4-diamine
CID 112924981
2-N-cyclopentyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112909930
ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112907661
N-[3-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112909921
2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194569
2-N-cycloheptyl-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112925031
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771
4-N-(3-chlorophenyl)-2-N-cyclopentyl-6-methylpyrimidine-2,4-diamine
CID 112909893
4-N-cycloheptyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112924879

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194251) is 4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2ccc(C(=O)O)cc2)nc(NC2CCCC2)n1.
What is the InChIKey of 4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is IAPTUDHJXFGDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-10-15(19-14-8-6-12(7-9-14)16(22)23)21-17(18-11)20-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,22,23)(H2,18,19,20,21).
What are the key properties of 4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).