4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine

C21H23ClN4O — CID 112918617

IUPAC4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(C)cc(Nc3c(C)cc(C)cc3Cl)n2)cc1
InChIInChI=1S/C21H23ClN4O/c1-13-9-14(2)20(18(22)10-13)25-19-11-15(3)24-21(26-19)23-12-16-5-7-17(27-4)8-6-16/h5-11H,12H2,1-4H3,(H2,23,24,25,26)
InChIKeyAUHQFDSUOIRVEA-UHFFFAOYSA-N
MW382.90 g/mol
LogP5.42
Rot. Bonds6

About 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine

4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112918617) 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-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112918617
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(C)cc(Nc3c(C)cc(C)cc3Cl)n2)cc1
InChIInChI=1S/C21H23ClN4O/c1-13-9-14(2)20(18(22)10-13)25-19-11-15(3)24-21(26-19)23-12-16-5-7-17(27-4)8-6-16/h5-11H,12H2,1-4H3,(H2,23,24,25,26)
InChIKeyAUHQFDSUOIRVEA-UHFFFAOYSA-N
XLogP5.42
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.90
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[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-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930220
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895521
2-N-[(4-methoxyphenyl)methyl]-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112918669
4-N-(2,3-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918596
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948800
2-N-(2,6-dimethylphenyl)-4-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918471
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918608
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918735
4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112917972
4-N-(3-methoxyphenyl)-6-methyl-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916560

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine (CID 112918617) is 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(CNc2nc(C)cc(Nc3c(C)cc(C)cc3Cl)n2)cc1.
What is the InChIKey of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is AUHQFDSUOIRVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-13-9-14(2)20(18(22)10-13)25-19-11-15(3)24-21(26-19)23-12-16-5-7-17(27-4)8-6-16/h5-11H,12H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 382.90 g/mol, XLogP of 5.42, 6 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-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112918617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).