6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine

C20H21ClN4O — CID 22544181

IUPAC6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
SMILESCCc1ccccc1Nc1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1N
InChIInChI=1S/C20H21ClN4O/c1-4-14-7-5-6-8-16(14)25-19-18(22)20(24-11-23-19)26-15-9-12(2)17(21)13(3)10-15/h5-11H,4,22H2,1-3H3,(H,23,24,25)
InChIKeyPCQJPDDKUHEFML-UHFFFAOYSA-N
MW368.87 g/mol
LogP5.43
Rot. Bonds5

About 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine

6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine (PubChem CID 22544181) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
PubChem CID22544181
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
SMILESCCc1ccccc1Nc1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1N
InChIInChI=1S/C20H21ClN4O/c1-4-14-7-5-6-8-16(14)25-19-18(22)20(24-11-23-19)26-15-9-12(2)17(21)13(3)10-15/h5-11H,4,22H2,1-3H3,(H,23,24,25)
InChIKeyPCQJPDDKUHEFML-UHFFFAOYSA-N
XLogP5.43
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.87
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,4-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
CID 22544216
methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate
CID 19146270
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine
CID 19144945
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144668
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2,5-difluorophenyl)pyrimidine-4,5-diamine
CID 19153183
4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 19143073
6-N-(3-chloro-4-methylphenyl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544026
4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544045
N'-[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19152184
4-N-(2-ethylphenyl)-6-N-phenylpyrimidine-4,5,6-triamine
CID 22544115
4-N-(5-chloro-2-methylphenyl)-6-(3,4-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22547350
4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine
CID 19154276

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine (CID 22544181) is 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine is CCc1ccccc1Nc1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1N.
What is the InChIKey of 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine?
The InChIKey is PCQJPDDKUHEFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-4-14-7-5-6-8-16(14)25-19-18(22)20(24-11-23-19)26-15-9-12(2)17(21)13(3)10-15/h5-11H,4,22H2,1-3H3,(H,23,24,25).
What are the key properties of 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine?
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine has a molecular weight of 368.87 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22544181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).