2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide

C17H20N4O3S — CID 109256762

IUPAC2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C17H20N4O3S/c1-21(11-13-5-3-2-4-6-13)17-18-9-14(10-19-17)16(22)20-15-7-8-25(23,24)12-15/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,20,22)
InChIKeyCOVRTAVBQDKIPW-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.03
Rot. Bonds5

About 2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide

2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide (PubChem CID 109256762) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
PubChem CID109256762
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C17H20N4O3S/c1-21(11-13-5-3-2-4-6-13)17-18-9-14(10-19-17)16(22)20-15-7-8-25(23,24)12-15/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,20,22)
InChIKeyCOVRTAVBQDKIPW-UHFFFAOYSA-N
XLogP1.03
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110355698
N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259509
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 109118948
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109369353
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109252887
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109247501
2-[benzyl(methyl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 109246891
(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51684158
N-(1,1-dioxothiolan-3-yl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide
CID 109260839
1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 45192521
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide (CID 109256762) is 2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide is CN(Cc1ccccc1)c1ncc(C(=O)NC2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide?
The InChIKey is COVRTAVBQDKIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-21(11-13-5-3-2-4-6-13)17-18-9-14(10-19-17)16(22)20-15-7-8-25(23,24)12-15/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,20,22).
What are the key properties of 2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109256762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).