4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine

C21H23ClN4O — CID 112895521

IUPAC4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2nccc(Nc3c(C)cc(C)cc3Cl)n2)cc1
InChIInChI=1S/C21H23ClN4O/c1-14-12-15(2)20(18(22)13-14)25-19-9-11-24-21(26-19)23-10-8-16-4-6-17(27-3)7-5-16/h4-7,9,11-13H,8,10H2,1-3H3,(H2,23,24,25,26)
InChIKeyABXMKRZYMQOHNV-UHFFFAOYSA-N
MW382.90 g/mol
LogP5.15
Rot. Bonds7

About 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine

4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112895521) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112895521
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2nccc(Nc3c(C)cc(C)cc3Cl)n2)cc1
InChIInChI=1S/C21H23ClN4O/c1-14-12-15(2)20(18(22)13-14)25-19-9-11-24-21(26-19)23-10-8-16-4-6-17(27-3)7-5-16/h4-7,9,11-13H,8,10H2,1-3H3,(H2,23,24,25,26)
InChIKeyABXMKRZYMQOHNV-UHFFFAOYSA-N
XLogP5.15
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.90
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892586
2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine
CID 112883085
2-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112921410
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918617
4-N-(3-methoxyphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895526
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895406
4-N-[(2-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891650
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112901462
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
2-N-[(2-chlorophenyl)methyl]-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891782
4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112882836
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893746

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 112895521) is 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is COc1ccc(CCNc2nccc(Nc3c(C)cc(C)cc3Cl)n2)cc1.
What is the InChIKey of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is ABXMKRZYMQOHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-14-12-15(2)20(18(22)13-14)25-19-9-11-24-21(26-19)23-10-8-16-4-6-17(27-3)7-5-16/h4-7,9,11-13H,8,10H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 382.90 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112895521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).