4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine

C16H20N4O3S — CID 112896117

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nccc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C16H20N4O3S/c1-20(13-7-9-24(21,22)11-13)15-6-8-17-16(19-15)18-12-4-3-5-14(10-12)23-2/h3-6,8,10,13H,7,9,11H2,1-2H3,(H,17,18,19)
InChIKeyHYJMXWKPJOACCX-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.85
Rot. Bonds5

About 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 112896117) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID112896117
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nccc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C16H20N4O3S/c1-20(13-7-9-24(21,22)11-13)15-6-8-17-16(19-15)18-12-4-3-5-14(10-12)23-2/h3-6,8,10,13H,7,9,11H2,1-2H3,(H,17,18,19)
InChIKeyHYJMXWKPJOACCX-UHFFFAOYSA-N
XLogP1.85
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-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

4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921966
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
CID 112896147
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
2-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897606
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109193321
3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112897642
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine
CID 62341880
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate
CID 112896229
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-methoxybenzamide
CID 113013683

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (CID 112896117) is 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is COc1cccc(Nc2nccc(N(C)C3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is HYJMXWKPJOACCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-20(13-7-9-24(21,22)11-13)15-6-8-17-16(19-15)18-12-4-3-5-14(10-12)23-2/h3-6,8,10,13H,7,9,11H2,1-2H3,(H,17,18,19).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 348.43 g/mol, XLogP of 1.85, 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)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112896117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).