N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide

C16H18N4O4S — CID 72897581

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(-c2cccnc2)[nH]c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N4O4S/c1-2-20(12-5-7-25(23,24)10-12)16(22)13-9-18-14(19-15(13)21)11-4-3-6-17-8-11/h3-4,6,8-9,12H,2,5,7,10H2,1H3,(H,18,19,21)
InChIKeyXDPHACPZMBEBHQ-UHFFFAOYSA-N
MW362.41 g/mol
LogP0.48
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide (PubChem CID 72897581) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide
PubChem CID72897581
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(-c2cccnc2)[nH]c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N4O4S/c1-2-20(12-5-7-25(23,24)10-12)16(22)13-9-18-14(19-15(13)21)11-4-3-6-17-8-11/h3-4,6,8-9,12H,2,5,7,10H2,1H3,(H,18,19,21)
InChIKeyXDPHACPZMBEBHQ-UHFFFAOYSA-N
XLogP0.48
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 97207809
2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 110299246
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
CID 96574310
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 97319612
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methyl-1H-benzimidazole-4-carboxamide
CID 110701040
N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 97147169
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 109156279
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 115540234
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 110853810
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259257

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide (CID 72897581) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide is CCN(C(=O)c1cnc(-c2cccnc2)[nH]c1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide?
The InChIKey is XDPHACPZMBEBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-2-20(12-5-7-25(23,24)10-12)16(22)13-9-18-14(19-15(13)21)11-4-3-6-17-8-11/h3-4,6,8-9,12H,2,5,7,10H2,1H3,(H,18,19,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide has a molecular weight of 362.41 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 72897581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).