4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine

C21H23ClN4O2 — CID 112917979

IUPAC4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(C)cc(NCc3ccc(Cl)cc3)n2)cc1OC
InChIInChI=1S/C21H23ClN4O2/c1-14-10-20(23-12-15-4-7-17(22)8-5-15)26-21(25-14)24-13-16-6-9-18(27-2)19(11-16)28-3/h4-11H,12-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyCLGVMAFQQMWQRR-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.68
Rot. Bonds8

About 4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine

4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112917979) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112917979
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(C)cc(NCc3ccc(Cl)cc3)n2)cc1OC
InChIInChI=1S/C21H23ClN4O2/c1-14-10-20(23-12-15-4-7-17(22)8-5-15)26-21(25-14)24-13-16-6-9-18(27-2)19(11-16)28-3/h4-11H,12-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyCLGVMAFQQMWQRR-UHFFFAOYSA-N
XLogP4.68
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(4-chlorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922750
2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922752
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916090
4-N-(5-chloro-2-methylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922812
4-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112922720
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907124
4-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919581
4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112917972
2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112909090
4-N-(3-chloro-4-methylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922814
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112922746
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112922789

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine (CID 112917979) is 4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(CNc2nc(C)cc(NCc3ccc(Cl)cc3)n2)cc1OC.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is CLGVMAFQQMWQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14-10-20(23-12-15-4-7-17(22)8-5-15)26-21(25-14)24-13-16-6-9-18(27-2)19(11-16)28-3/h4-11H,12-13H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 398.89 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112917979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).