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

C15H16F2N4O2S — CID 112896147

IUPAC2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1ccnc(Nc2ccc(F)cc2F)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H16F2N4O2S/c1-21(11-5-7-24(22,23)9-11)14-4-6-18-15(20-14)19-13-3-2-10(16)8-12(13)17/h2-4,6,8,11H,5,7,9H2,1H3,(H,18,19,20)
InChIKeyXUIDRNJVTCVOKY-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.12
Rot. Bonds4

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

2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 112896147) has the molecular formula C15H16F2N4O2S and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID112896147
Molecular FormulaC15H16F2N4O2S
Molecular Weight354.38 g/mol
Exact Mass354.10
IUPAC Name2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1ccnc(Nc2ccc(F)cc2F)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H16F2N4O2S/c1-21(11-5-7-24(22,23)9-11)14-4-6-18-15(20-14)19-13-3-2-10(16)8-12(13)17/h2-4,6,8,11H,5,7,9H2,1H3,(H,18,19,20)
InChIKeyXUIDRNJVTCVOKY-UHFFFAOYSA-N
XLogP2.12
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112896117
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895932
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine
CID 62341880
3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-fluorophenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955136
6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109372579
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978102
3-N-(2,5-dichlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955184
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112897622
4-N-(1,1-dioxothiolan-3-yl)-2-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564216
2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897601

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine (CID 112896147) is 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine is CN(c1ccnc(Nc2ccc(F)cc2F)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is XUIDRNJVTCVOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2S/c1-21(11-5-7-24(22,23)9-11)14-4-6-18-15(20-14)19-13-3-2-10(16)8-12(13)17/h2-4,6,8,11H,5,7,9H2,1H3,(H,18,19,20).
What are the key properties of 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine?
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 354.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112896147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).