4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine

C21H23ClN4O2 — CID 112860547

IUPAC4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
SMILESCCN(Cc1ccccc1)c1cc(Nc2cc(OC)c(Cl)cc2OC)ncn1
InChIInChI=1S/C21H23ClN4O2/c1-4-26(13-15-8-6-5-7-9-15)21-12-20(23-14-24-21)25-17-11-18(27-2)16(22)10-19(17)28-3/h5-12,14H,4,13H2,1-3H3,(H,23,24,25)
InChIKeyKKZAEFQFVQJWQK-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.92
Rot. Bonds8

About 4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine

4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine (PubChem CID 112860547) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
PubChem CID112860547
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
SMILESCCN(Cc1ccccc1)c1cc(Nc2cc(OC)c(Cl)cc2OC)ncn1
InChIInChI=1S/C21H23ClN4O2/c1-4-26(13-15-8-6-5-7-9-15)21-12-20(23-14-24-21)25-17-11-18(27-2)16(22)10-19(17)28-3/h5-12,14H,4,13H2,1-3H3,(H,23,24,25)
InChIKeyKKZAEFQFVQJWQK-UHFFFAOYSA-N
XLogP4.92
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N,4-N-diethylpyrimidine-4,6-diamine
CID 112863554
4-N-benzyl-6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112859540
4-N-benzyl-6-N-(2-bromophenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860538
4-N-benzyl-4-N-ethyl-6-N-[(2-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860053
4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918971
4-N-benzyl-4-N-ethyl-6-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112873175
4-N-benzyl-4-N-ethyl-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112860466
6-N-benzyl-4-N-(4-chloro-2-methoxy-5-methylphenyl)pyrimidine-4,6-diamine
CID 112858867
4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile
CID 112860551
4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892955
6-N-(3-chloro-2-methylphenyl)-4-N,4-N-diethylpyrimidine-4,6-diamine
CID 112863489
4-N-(4-chloro-2,5-dimethoxyphenyl)-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112861015

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine (CID 112860547) is 4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine is CCN(Cc1ccccc1)c1cc(Nc2cc(OC)c(Cl)cc2OC)ncn1.
What is the InChIKey of 4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine?
The InChIKey is KKZAEFQFVQJWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-4-26(13-15-8-6-5-7-9-15)21-12-20(23-14-24-21)25-17-11-18(27-2)16(22)10-19(17)28-3/h5-12,14H,4,13H2,1-3H3,(H,23,24,25).
What are the key properties of 4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine?
4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine has a molecular weight of 398.89 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 112860547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).