2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine

C20H21ClN4O3S — CID 53137110

IUPAC2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1ncc(S(=O)(=O)c2cc(Cl)ccc2OC)c(N)n1
InChIInChI=1S/C20H21ClN4O3S/c1-3-25(13-14-7-5-4-6-8-14)20-23-12-18(19(22)24-20)29(26,27)17-11-15(21)9-10-16(17)28-2/h4-12H,3,13H2,1-2H3,(H2,22,23,24)
InChIKeyNYRIOSPHULJNDS-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.58
Rot. Bonds7

About 2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine

2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 53137110) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine
PubChem CID53137110
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1ncc(S(=O)(=O)c2cc(Cl)ccc2OC)c(N)n1
InChIInChI=1S/C20H21ClN4O3S/c1-3-25(13-14-7-5-4-6-8-14)20-23-12-18(19(22)24-20)29(26,27)17-11-15(21)9-10-16(17)28-2/h4-12H,3,13H2,1-2H3,(H2,22,23,24)
InChIKeyNYRIOSPHULJNDS-UHFFFAOYSA-N
XLogP3.58
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine (CID 53137110) is 2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine is CCN(Cc1ccccc1)c1ncc(S(=O)(=O)c2cc(Cl)ccc2OC)c(N)n1.
What is the InChIKey of 2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is NYRIOSPHULJNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-3-25(13-14-7-5-4-6-8-14)20-23-12-18(19(22)24-20)29(26,27)17-11-15(21)9-10-16(17)28-2/h4-12H,3,13H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine?
2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 432.93 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-5-(5-chloro-2-methoxyphenyl)sulfonyl-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 53137110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).