4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine

C22H25ClN4O — CID 112925053

IUPAC4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(C)cc(N(Cc3ccccc3)C(C)C)n2)cc1Cl
InChIInChI=1S/C22H25ClN4O/c1-15(2)27(14-17-8-6-5-7-9-17)21-12-16(3)24-22(26-21)25-18-10-11-20(28-4)19(23)13-18/h5-13,15H,14H2,1-4H3,(H,24,25,26)
InChIKeyOBSVMGQQJZUKCT-UHFFFAOYSA-N
MW396.92 g/mol
LogP5.61
Rot. Bonds7

About 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine

4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 112925053) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID112925053
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(C)cc(N(Cc3ccccc3)C(C)C)n2)cc1Cl
InChIInChI=1S/C22H25ClN4O/c1-15(2)27(14-17-8-6-5-7-9-17)21-12-16(3)24-22(26-21)25-18-10-11-20(28-4)19(23)13-18/h5-13,15H,14H2,1-4H3,(H,24,25,26)
InChIKeyOBSVMGQQJZUKCT-UHFFFAOYSA-N
XLogP5.61
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-4,6-dimethylpyrimidin-2-amine
CID 734476
5-N-benzyl-3-N-(3,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959444
4-N-benzyl-2-N-(3,4-dichlorophenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112917025
4-N-benzyl-2-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112921209
4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892955
4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918933
4-N-benzyl-2-N-(3-chloro-4-fluorophenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918934
4-N-benzyl-6-methyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907957
2-N-(3,4-dimethoxyphenyl)-4-N,6-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112927517
4-N-benzyl-2-N-(4-chlorophenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112916973
4-N-benzyl-4-N-ethyl-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918940
4-N-benzyl-6-methyl-4-N-propan-2-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919288

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine (CID 112925053) is 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine is COc1ccc(Nc2nc(C)cc(N(Cc3ccccc3)C(C)C)n2)cc1Cl.
What is the InChIKey of 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is OBSVMGQQJZUKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-15(2)27(14-17-8-6-5-7-9-17)21-12-16(3)24-22(26-21)25-18-10-11-20(28-4)19(23)13-18/h5-13,15H,14H2,1-4H3,(H,24,25,26).
What are the key properties of 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 396.92 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 112925053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).