2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide

C14H22N4O3S — CID 109296932

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
SMILESCC(C)CNC(=O)c1ccnc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H22N4O3S/c1-10(2)8-16-13(19)12-4-6-15-14(17-12)18(3)11-5-7-22(20,21)9-11/h4,6,10-11H,5,7-9H2,1-3H3,(H,16,19)
InChIKeyZPFAZSCUVBTDPH-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.49
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide (PubChem CID 109296932) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
PubChem CID109296932
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
SMILESCC(C)CNC(=O)c1ccnc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H22N4O3S/c1-10(2)8-16-13(19)12-4-6-15-14(17-12)18(3)11-5-7-22(20,21)9-11/h4,6,10-11H,5,7-9H2,1-3H3,(H,16,19)
InChIKeyZPFAZSCUVBTDPH-UHFFFAOYSA-N
XLogP0.49
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304598
N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109306050
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109298075
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 109111199
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109308290
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-methylpropyl)pyridine-2,4-dicarboxamide
CID 109079803
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309337
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309332
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309308
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109331426
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propylpyrimidine-4-carboxamide
CID 109294980
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309344

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide (CID 109296932) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide is CC(C)CNC(=O)c1ccnc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
The InChIKey is ZPFAZSCUVBTDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-10(2)8-16-13(19)12-4-6-15-14(17-12)18(3)11-5-7-22(20,21)9-11/h4,6,10-11H,5,7-9H2,1-3H3,(H,16,19).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109296932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).