3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol

C21H22ClN5O — CID 137061747

IUPAC3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2cc(-c3ccncc3)nc(NC3CCCCC3)n2)c(Cl)c1
InChIInChI=1S/C21H22ClN5O/c22-17-12-16(28)6-7-18(17)25-20-13-19(14-8-10-23-11-9-14)26-21(27-20)24-15-4-2-1-3-5-15/h6-13,15,28H,1-5H2,(H2,24,25,26,27)
InChIKeyYFJZHPCKTCFXQN-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.39
Rot. Bonds5

About 3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol

3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol (PubChem CID 137061747) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
PubChem CID137061747
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2cc(-c3ccncc3)nc(NC3CCCCC3)n2)c(Cl)c1
InChIInChI=1S/C21H22ClN5O/c22-17-12-16(28)6-7-18(17)25-20-13-19(14-8-10-23-11-9-14)26-21(27-20)24-15-4-2-1-3-5-15/h6-13,15,28H,1-5H2,(H2,24,25,26,27)
InChIKeyYFJZHPCKTCFXQN-UHFFFAOYSA-N
XLogP5.39
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[[2-(3-hydroxypropylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
CID 137061740
2-N-cyclopentyl-4-N-(2-fluorophenyl)-6-phenylpyrimidine-2,4-diamine
CID 112934451
2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137061750
3-N-cyclohexyl-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112942542
N-cyclohexyl-2-phenyl-6-pyridin-4-ylpyrimidin-4-amine
CID 5005272
2-N-cyclohexyl-4-N-(2,6-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112910660
2-N-cyclopropyl-6-phenyl-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112933219
2-[2-(cyclohexylamino)-4-pyridinyl]-6-pyridin-4-ylpyridine-4-carboxylic acid
CID 67083636
2-N-cyclopentyl-6-phenyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112934432
2-N-cyclopropyl-6-phenyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112933212
4-N-butyl-2-N-cyclohexyl-6-phenylpyrimidine-2,4-diamine
CID 112933540
4-(4-chlorophenyl)-N-cyclohexyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 44821955

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol (CID 137061747) is 3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol is Oc1ccc(Nc2cc(-c3ccncc3)nc(NC3CCCCC3)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol?
The InChIKey is YFJZHPCKTCFXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-17-12-16(28)6-7-18(17)25-20-13-19(14-8-10-23-11-9-14)26-21(27-20)24-15-4-2-1-3-5-15/h6-13,15,28H,1-5H2,(H2,24,25,26,27).
What are the key properties of 3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol?
3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol has a molecular weight of 395.89 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 137061747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).