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

C18H22N4O2 — CID 113194569

IUPAC2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)nc(NC2CCCCC2)n1
InChIInChI=1S/C18H22N4O2/c1-12-11-16(21-15-10-6-5-9-14(15)17(23)24)22-18(19-12)20-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyDWBUGLGPNBEMIN-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.97
Rot. Bonds5

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

2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194569) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194569
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)nc(NC2CCCCC2)n1
InChIInChI=1S/C18H22N4O2/c1-12-11-16(21-15-10-6-5-9-14(15)17(23)24)22-18(19-12)20-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyDWBUGLGPNBEMIN-UHFFFAOYSA-N
XLogP3.97
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid
CID 16661852
2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194649
4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194251
2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 91900822
2-N-cyclohexyl-4-N-(2,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112910587
4-N-cycloheptyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112924879
2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194565
N-[3-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112909921
2-N-cyclopentyl-4-N-(2,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112909873
2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194644
2-N-cyclohexyl-4-N-(2,6-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112910660
ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112907534

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194569) is 2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2ccccc2C(=O)O)nc(NC2CCCCC2)n1.
What is the InChIKey of 2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is DWBUGLGPNBEMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-11-16(21-15-10-6-5-9-14(15)17(23)24)22-18(19-12)20-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,23,24)(H2,19,20,21,22).
What are the key properties of 2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).