4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine

C20H21ClN4O — CID 112929892

IUPAC4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(C)cc(Nc3cccc(Cl)c3C)n2)cc1
InChIInChI=1S/C20H21ClN4O/c1-4-26-16-10-8-15(9-11-16)23-20-22-13(2)12-19(25-20)24-18-7-5-6-17(21)14(18)3/h5-12H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyHOQSIJFJZQWHAO-UHFFFAOYSA-N
MW368.87 g/mol
LogP5.63
Rot. Bonds6

About 4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine

4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112929892) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112929892
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(C)cc(Nc3cccc(Cl)c3C)n2)cc1
InChIInChI=1S/C20H21ClN4O/c1-4-26-16-10-8-15(9-11-16)23-20-22-13(2)12-19(25-20)24-18-7-5-6-17(21)14(18)3/h5-12H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyHOQSIJFJZQWHAO-UHFFFAOYSA-N
XLogP5.63
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.87
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-chloro-2-methylphenyl)-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927418
4-N-(4-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930020
4-N-(3-chloro-2-methylphenyl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80762805
4-N-(2,4-dimethylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112927977
2-N-(3,4-dichlorophenyl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930806
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930901
2-N-(4-ethoxyphenyl)-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906938
4-N-(2-ethoxyphenyl)-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927430
2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112930929
2-N-(2,5-dimethylphenyl)-4-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928127
N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine
CID 54805427
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine (CID 112929892) is 4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine is CCOc1ccc(Nc2nc(C)cc(Nc3cccc(Cl)c3C)n2)cc1.
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is HOQSIJFJZQWHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-4-26-16-10-8-15(9-11-16)23-20-22-13(2)12-19(25-20)24-18-7-5-6-17(21)14(18)3/h5-12H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 368.87 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-methylphenyl)-2-N-(4-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112929892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).