2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine

C9H12ClN3O2S — CID 62341880

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine
SMILESCN(c1ccnc(Cl)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12ClN3O2S/c1-13(7-3-5-16(14,15)6-7)8-2-4-11-9(10)12-8/h2,4,7H,3,5-6H2,1H3
InChIKeyVTXWVSRLAXUJFO-UHFFFAOYSA-N
MW261.73 g/mol
LogP0.75
Rot. Bonds2

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine (PubChem CID 62341880) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine
PubChem CID62341880
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine
SMILESCN(c1ccnc(Cl)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12ClN3O2S/c1-13(7-3-5-16(14,15)6-7)8-2-4-11-9(10)12-8/h2,4,7H,3,5-6H2,1H3
InChIKeyVTXWVSRLAXUJFO-UHFFFAOYSA-N
XLogP0.75
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidin-4-amine
CID 130598318
2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine
CID 62341679
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
CID 112896147
2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112896192
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112896117
N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine
CID 75424402
4-(aminomethyl)-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-2-amine
CID 107055209
6-[(tert-butylamino)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-2-amine
CID 62282621
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309308
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112874600
2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
4-N-(2,3-dichlorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896247

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine (CID 62341880) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine is CN(c1ccnc(Cl)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine?
The InChIKey is VTXWVSRLAXUJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c1-13(7-3-5-16(14,15)6-7)8-2-4-11-9(10)12-8/h2,4,7H,3,5-6H2,1H3.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine?
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine has a molecular weight of 261.73 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 62341880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).