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

C16H21N5O2S — CID 112873377

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCc2cccnc2)cc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H21N5O2S/c1-12-19-15(18-10-13-4-3-6-17-9-13)8-16(20-12)21(2)14-5-7-24(22,23)11-14/h3-4,6,8-9,14H,5,7,10-11H2,1-2H3,(H,18,19,20)
InChIKeyQQLLFYNJVNDGLO-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.42
Rot. Bonds5

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

4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 112873377) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
PubChem CID112873377
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCc2cccnc2)cc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H21N5O2S/c1-12-19-15(18-10-13-4-3-6-17-9-13)8-16(20-12)21(2)14-5-7-24(22,23)11-14/h3-4,6,8-9,14H,5,7,10-11H2,1-2H3,(H,18,19,20)
InChIKeyQQLLFYNJVNDGLO-UHFFFAOYSA-N
XLogP1.42
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)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

6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109371091
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
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)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112874600
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157844
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889987
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(pyridin-3-ylmethylamino)acetamide
CID 108999351
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963500
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372514
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871349
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368940

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine (CID 112873377) is 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine is Cc1nc(NCc2cccnc2)cc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is QQLLFYNJVNDGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-12-19-15(18-10-13-4-3-6-17-9-13)8-16(20-12)21(2)14-5-7-24(22,23)11-14/h3-4,6,8-9,14H,5,7,10-11H2,1-2H3,(H,18,19,20).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 347.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112873377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).