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

C17H20N4O2 — CID 113193209

IUPAC4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)cc(NC2CCCC2)n1
InChIInChI=1S/C17H20N4O2/c1-11-18-15(20-13-4-2-3-5-13)10-16(19-11)21-14-8-6-12(7-9-14)17(22)23/h6-10,13H,2-5H2,1H3,(H,22,23)(H2,18,19,20,21)
InChIKeyQRKAIEXNITVJCA-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.58
Rot. Bonds5

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

4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193209) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193209
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)cc(NC2CCCC2)n1
InChIInChI=1S/C17H20N4O2/c1-11-18-15(20-13-4-2-3-5-13)10-16(19-11)21-14-8-6-12(7-9-14)17(22)23/h6-10,13H,2-5H2,1H3,(H,22,23)(H2,18,19,20,21)
InChIKeyQRKAIEXNITVJCA-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

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

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Related Compounds

1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112876052
methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876057
4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194251
4-N-cyclohexyl-2-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112869053
methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112867586
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
1-[4-[[6-(cyclopentylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112880079
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112869059

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193209) is 4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccc(C(=O)O)cc2)cc(NC2CCCC2)n1.
What is the InChIKey of 4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is QRKAIEXNITVJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-18-15(20-13-4-2-3-5-13)10-16(19-11)21-14-8-6-12(7-9-14)17(22)23/h6-10,13H,2-5H2,1H3,(H,22,23)(H2,18,19,20,21).
What are the key properties of 4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-(cyclopentylamino)-2-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-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).