4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine

C20H21ClN4O — CID 112892955

IUPAC4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1ccnc(Nc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C20H21ClN4O/c1-3-25(14-15-7-5-4-6-8-15)19-11-12-22-20(24-19)23-16-9-10-18(26-2)17(21)13-16/h4-13H,3,14H2,1-2H3,(H,22,23,24)
InChIKeyYLPBDNOEBOWAST-UHFFFAOYSA-N
MW368.87 g/mol
LogP4.91
Rot. Bonds7

About 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine

4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine (PubChem CID 112892955) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine
PubChem CID112892955
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1ccnc(Nc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C20H21ClN4O/c1-3-25(14-15-7-5-4-6-8-15)19-11-12-22-20(24-19)23-16-9-10-18(26-2)17(21)13-16/h4-13H,3,14H2,1-2H3,(H,22,23,24)
InChIKeyYLPBDNOEBOWAST-UHFFFAOYSA-N
XLogP4.91
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-benzyl-2-N-(3,4-dichlorophenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892999
4-N-benzyl-2-N-(2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892967
4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892993
4-N-benzyl-2-N-(2,3-dichlorophenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112893004
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112894006
4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112925053
4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918933
4-N-benzyl-4-N-ethyl-2-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112892945
4-N-benzyl-2-N-(3-chloro-4-fluorophenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918934
4-N-benzyl-4-N-ethyl-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918940
4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860547
5-N-benzyl-5-N-ethyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951674

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine (CID 112892955) is 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine is CCN(Cc1ccccc1)c1ccnc(Nc2ccc(OC)c(Cl)c2)n1.
What is the InChIKey of 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine?
The InChIKey is YLPBDNOEBOWAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-3-25(14-15-7-5-4-6-8-15)19-11-12-22-20(24-19)23-16-9-10-18(26-2)17(21)13-16/h4-13H,3,14H2,1-2H3,(H,22,23,24).
What are the key properties of 4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine has a molecular weight of 368.87 g/mol, XLogP of 4.91, 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)-4-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112892955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).