4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine

C16H19ClN4O2S — CID 112896000

IUPAC4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(C)c(Nc2ccnc(NC3CCS(=O)(=O)C3)n2)c(Cl)c1
InChIInChI=1S/C16H19ClN4O2S/c1-10-7-11(2)15(13(17)8-10)20-14-3-5-18-16(21-14)19-12-4-6-24(22,23)9-12/h3,5,7-8,12H,4,6,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyAROVEODBMSCBSL-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.09
Rot. Bonds4

About 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine

4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (PubChem CID 112896000) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
PubChem CID112896000
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(C)c(Nc2ccnc(NC3CCS(=O)(=O)C3)n2)c(Cl)c1
InChIInChI=1S/C16H19ClN4O2S/c1-10-7-11(2)15(13(17)8-10)20-14-3-5-18-16(21-14)19-12-4-6-24(22,23)9-12/h3,5,7-8,12H,4,6,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyAROVEODBMSCBSL-UHFFFAOYSA-N
XLogP3.09
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309164
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109309149
6-(2-chloro-4,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 109122888
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954871
N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351769
2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112896012
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112896017
2-N-butyl-4-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-2,4-diamine
CID 112883085
2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333489
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112904250
2-N-[(3S)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333491
6-chloro-N-(1,1-dioxothiolan-3-yl)-8-methylquinolin-5-amine
CID 63162713

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (CID 112896000) is 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is Cc1cc(C)c(Nc2ccnc(NC3CCS(=O)(=O)C3)n2)c(Cl)c1.
What is the InChIKey of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The InChIKey is AROVEODBMSCBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-10-7-11(2)15(13(17)8-10)20-14-3-5-18-16(21-14)19-12-4-6-24(22,23)9-12/h3,5,7-8,12H,4,6,9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine has a molecular weight of 366.87 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112896000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).