2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol

C21H21Cl2N5O — CID 137061750

IUPAC2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
SMILESOc1c(Cl)cc(Nc2cc(-c3ccccn3)nc(NC3CCCCC3)n2)cc1Cl
InChIInChI=1S/C21H21Cl2N5O/c22-15-10-14(11-16(23)20(15)29)25-19-12-18(17-8-4-5-9-24-17)27-21(28-19)26-13-6-2-1-3-7-13/h4-5,8-13,29H,1-3,6-7H2,(H2,25,26,27,28)
InChIKeyYMHFEDBMWCPXAD-UHFFFAOYSA-N
MW430.34 g/mol
LogP6.04
Rot. Bonds5

About 2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol

2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol (PubChem CID 137061750) has the molecular formula C21H21Cl2N5O and a molecular weight of 430.34 g/mol. Its IUPAC name is 2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
PubChem CID137061750
Molecular FormulaC21H21Cl2N5O
Molecular Weight430.34 g/mol
Exact Mass429.11
IUPAC Name2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
SMILESOc1c(Cl)cc(Nc2cc(-c3ccccn3)nc(NC3CCCCC3)n2)cc1Cl
InChIInChI=1S/C21H21Cl2N5O/c22-15-10-14(11-16(23)20(15)29)25-19-12-18(17-8-4-5-9-24-17)27-21(28-19)26-13-6-2-1-3-7-13/h4-5,8-13,29H,1-3,6-7H2,(H2,25,26,27,28)
InChIKeyYMHFEDBMWCPXAD-UHFFFAOYSA-N
XLogP6.04
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 56.04
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

2,6-dichloro-4-[[2-(2-hydroxyethylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137061753
2,6-dichloro-4-[[2-[2-(dimethylamino)ethylamino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137148651
4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol
CID 137148638
N-cyclopentyl-4-pyridin-2-ylpyrimidin-2-amine
CID 14347203
3-chloro-4-[[2-(cyclohexylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
CID 137061747
5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959293
4-N-(4-chlorophenyl)-2-N-cycloheptyl-6-methylpyrimidine-2,4-diamine
CID 112924981
3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959352
2-N-cyclohexyl-4-N-(2,6-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112910660
4-N-(3-chloro-4-methoxyphenyl)-2-N-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 112910612
2,6-dichloro-4-(cyclobutylamino)phenol
CID 107679292
4-N-(3-chlorophenyl)-2-N-cyclopentyl-6-methylpyrimidine-2,4-diamine
CID 112909893

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol?
The IUPAC name of 2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol (CID 137061750) is 2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol?
The canonical SMILES for 2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol is Oc1c(Cl)cc(Nc2cc(-c3ccccn3)nc(NC3CCCCC3)n2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol?
The InChIKey is YMHFEDBMWCPXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O/c22-15-10-14(11-16(23)20(15)29)25-19-12-18(17-8-4-5-9-24-17)27-21(28-19)26-13-6-2-1-3-7-13/h4-5,8-13,29H,1-3,6-7H2,(H2,25,26,27,28).
What are the key properties of 2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol?
2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol has a molecular weight of 430.34 g/mol, XLogP of 6.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 137061750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).