N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide

C11H15N3O3S — CID 110852773

IUPACN-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C11H15N3O3S/c1-7-5-10(13-8(2)12-7)11(15)14-9-3-4-18(16,17)6-9/h5,9H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyHOHAVOYMAFDATR-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.01
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide (PubChem CID 110852773) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
PubChem CID110852773
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C11H15N3O3S/c1-7-5-10(13-8(2)12-7)11(15)14-9-3-4-18(16,17)6-9/h5,9H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyHOHAVOYMAFDATR-UHFFFAOYSA-N
XLogP0.01
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331363
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331364
2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331382
6-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109372464
6-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109366020
2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331384
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109369353
N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109372466
N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365708
N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109331362
N-(1,1-dioxothiolan-3-yl)-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109372484
6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109372493

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide (CID 110852773) is N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide is Cc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(C)n1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide?
The InChIKey is HOHAVOYMAFDATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-7-5-10(13-8(2)12-7)11(15)14-9-3-4-18(16,17)6-9/h5,9H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide has a molecular weight of 269.33 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 110852773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).