2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol

C17H14ClN3O — CID 719251

IUPAC2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(Nc2cccc(Cl)c2)nc(-c2ccccc2O)n1
InChIInChI=1S/C17H14ClN3O/c1-11-9-16(20-13-6-4-5-12(18)10-13)21-17(19-11)14-7-2-3-8-15(14)22/h2-10,22H,1H3,(H,19,20,21)
InChIKeyQBEPIQNSUAFPEK-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.55
Rot. Bonds3

About 2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol

2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol (PubChem CID 719251) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol
PubChem CID719251
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(Nc2cccc(Cl)c2)nc(-c2ccccc2O)n1
InChIInChI=1S/C17H14ClN3O/c1-11-9-16(20-13-6-4-5-12(18)10-13)21-17(19-11)14-7-2-3-8-15(14)22/h2-10,22H,1H3,(H,19,20,21)
InChIKeyQBEPIQNSUAFPEK-UHFFFAOYSA-N
XLogP4.55
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929714
4-N-(3-chlorophenyl)-2-N-(2,6-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929739
4-N-(4-bromophenyl)-2-N-(3-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929746
2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929783
4-N-(3-chlorophenyl)-6-methyl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919326
4-N-(3-chlorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112929719
4-N-(3-chlorophenyl)-2-N-cyclopentyl-6-methylpyrimidine-2,4-diamine
CID 112909893
4-N-(2-bromophenyl)-2-N-(3-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929774
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419
4-N-(3-chlorophenyl)-6-methyl-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112929729
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112878014
4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929721

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol (CID 719251) is 2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol is Cc1cc(Nc2cccc(Cl)c2)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol?
The InChIKey is QBEPIQNSUAFPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c1-11-9-16(20-13-6-4-5-12(18)10-13)21-17(19-11)14-7-2-3-8-15(14)22/h2-10,22H,1H3,(H,19,20,21).
What are the key properties of 2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol?
2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol has a molecular weight of 311.77 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 719251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).