4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine

C17H22N4O2S — CID 112874600

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2cc(N(C)C3CCS(=O)(=O)C3)nc(C)n2)cc1
InChIInChI=1S/C17H22N4O2S/c1-12-4-6-14(7-5-12)20-16-10-17(19-13(2)18-16)21(3)15-8-9-24(22,23)11-15/h4-7,10,15H,8-9,11H2,1-3H3,(H,18,19,20)
InChIKeyLFIIRGJNGJYYSA-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.46
Rot. Bonds4

About 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine

4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine (PubChem CID 112874600) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
PubChem CID112874600
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2cc(N(C)C3CCS(=O)(=O)C3)nc(C)n2)cc1
InChIInChI=1S/C17H22N4O2S/c1-12-4-6-14(7-5-12)20-16-10-17(19-13(2)18-16)21(3)15-8-9-24(22,23)11-15/h4-7,10,15H,8-9,11H2,1-3H3,(H,18,19,20)
InChIKeyLFIIRGJNGJYYSA-UHFFFAOYSA-N
XLogP2.46
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-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

4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethylphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112874610
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875173
6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112867879
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112870544
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372514
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921983
N-[4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921979
6-N-(4-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862100
4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112921992
6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875162
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873377
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methylphenyl)pyridazine-3-carboxamide
CID 109122939

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine (CID 112874600) is 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine is Cc1ccc(Nc2cc(N(C)C3CCS(=O)(=O)C3)nc(C)n2)cc1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The InChIKey is LFIIRGJNGJYYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-4-6-14(7-5-12)20-16-10-17(19-13(2)18-16)21(3)15-8-9-24(22,23)11-15/h4-7,10,15H,8-9,11H2,1-3H3,(H,18,19,20).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine has a molecular weight of 346.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112874600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).