2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine

C18H23ClN4O2S — CID 112923073

IUPAC2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(c1cc(C)nc(Nc2cc(Cl)ccc2C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN4O2S/c1-4-23(15-7-8-26(24,25)11-15)17-9-13(3)20-18(22-17)21-16-10-14(19)6-5-12(16)2/h5-6,9-10,15H,4,7-8,11H2,1-3H3,(H,20,21,22)
InChIKeyGMMNSPJXEJVAGS-UHFFFAOYSA-N
MW394.93 g/mol
LogP3.50
Rot. Bonds5

About 2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine

2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine (PubChem CID 112923073) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
PubChem CID112923073
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(c1cc(C)nc(Nc2cc(Cl)ccc2C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN4O2S/c1-4-23(15-7-8-26(24,25)11-15)17-9-13(3)20-18(22-17)21-16-10-14(19)6-5-12(16)2/h5-6,9-10,15H,4,7-8,11H2,1-3H3,(H,20,21,22)
InChIKeyGMMNSPJXEJVAGS-UHFFFAOYSA-N
XLogP3.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-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

Related Compounds

2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923076
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923135
6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862806
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112923041
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921741
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112923037
6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875162
2-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897606
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956738
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955184

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine (CID 112923073) is 2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine is CCN(c1cc(C)nc(Nc2cc(Cl)ccc2C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is GMMNSPJXEJVAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-4-23(15-7-8-26(24,25)11-15)17-9-13(3)20-18(22-17)21-16-10-14(19)6-5-12(16)2/h5-6,9-10,15H,4,7-8,11H2,1-3H3,(H,20,21,22).
What are the key properties of 2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 394.93 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112923073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).