N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide

C12H18N4O3S — CID 109338681

IUPACN-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
SMILESCC(C)Nc1cc(C(=O)NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C12H18N4O3S/c1-8(2)15-11-5-10(13-7-14-11)12(17)16-9-3-4-20(18,19)6-9/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyXLADZFYNOSLYFY-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.21
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide (PubChem CID 109338681) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
PubChem CID109338681
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
SMILESCC(C)Nc1cc(C(=O)NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C12H18N4O3S/c1-8(2)15-11-5-10(13-7-14-11)12(17)16-9-3-4-20(18,19)6-9/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyXLADZFYNOSLYFY-UHFFFAOYSA-N
XLogP0.21
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351812
N-(1,1-dioxothiolan-3-yl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338288
N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109351844
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109346488
6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351835
N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 91628610
6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351869
N-(1,1-dioxothiolan-3-yl)-6-(dipropylamino)pyrimidine-4-carboxamide
CID 109351820
6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109348511
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351743
N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351765
N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutylamino)pyridine-2-carboxamide
CID 109214826

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide (CID 109338681) is N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide is CC(C)Nc1cc(C(=O)NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide?
The InChIKey is XLADZFYNOSLYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-8(2)15-11-5-10(13-7-14-11)12(17)16-9-3-4-20(18,19)6-9/h5,7-9H,3-4,6H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide has a molecular weight of 298.37 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109338681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).