4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine

C21H23ClN4O — CID 112917972

IUPAC4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2nc(C)cc(NCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H23ClN4O/c1-15-13-20(24-14-17-3-7-18(22)8-4-17)26-21(25-15)23-12-11-16-5-9-19(27-2)10-6-16/h3-10,13H,11-12,14H2,1-2H3,(H2,23,24,25,26)
InChIKeyYFRATJUYZJNRDV-UHFFFAOYSA-N
MW382.90 g/mol
LogP4.71
Rot. Bonds8

About 4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine

4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112917972) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112917972
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2nc(C)cc(NCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H23ClN4O/c1-15-13-20(24-14-17-3-7-18(22)8-4-17)26-21(25-15)23-12-11-16-5-9-19(27-2)10-6-16/h3-10,13H,11-12,14H2,1-2H3,(H2,23,24,25,26)
InChIKeyYFRATJUYZJNRDV-UHFFFAOYSA-N
XLogP4.71
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916089
4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921420
4-N-[2-(4-chlorophenyl)ethyl]-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80776690
4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917979
2-N-[(2-chlorophenyl)methyl]-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112917867
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921111
4-N-(4-chlorophenyl)-2-N-[2-(4-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922682
2-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112921379
2-chloro-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
CID 62476087
2-N-(3-chloro-4-fluorophenyl)-4-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918492
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112918090
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918781

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112917972) is 4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(CCNc2nc(C)cc(NCc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is YFRATJUYZJNRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-15-13-20(24-14-17-3-7-18(22)8-4-17)26-21(25-15)23-12-11-16-5-9-19(27-2)10-6-16/h3-10,13H,11-12,14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 382.90 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112917972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).