2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide

C17H20N4O3S — CID 109255397

IUPAC2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
SMILESCN(C(=O)c1cnc(NCc2ccccc2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N4O3S/c1-21(15-7-8-25(23,24)12-15)16(22)14-10-19-17(20-11-14)18-9-13-5-3-2-4-6-13/h2-6,10-11,15H,7-9,12H2,1H3,(H,18,19,20)
InChIKeyFDCBBHAJAXOMNK-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.35
Rot. Bonds5

About 2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide

2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide (PubChem CID 109255397) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
PubChem CID109255397
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
SMILESCN(C(=O)c1cnc(NCc2ccccc2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N4O3S/c1-21(15-7-8-25(23,24)12-15)16(22)14-10-19-17(20-11-14)18-9-13-5-3-2-4-6-13/h2-6,10-11,15H,7-9,12H2,1H3,(H,18,19,20)
InChIKeyFDCBBHAJAXOMNK-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(dimethylamino)propylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109253510
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157844
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259257
2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide
CID 72881058
2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide
CID 109134992
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide
CID 109173399
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-[(3S)-1,1-dioxothiolan-3-yl]-6-[(3-fluorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 124960685
5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109190084
3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24679487
5-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109189235
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
CID 96576100

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide (CID 109255397) is 2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide is CN(C(=O)c1cnc(NCc2ccccc2)nc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide?
The InChIKey is FDCBBHAJAXOMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-21(15-7-8-25(23,24)12-15)16(22)14-10-19-17(20-11-14)18-9-13-5-3-2-4-6-13/h2-6,10-11,15H,7-9,12H2,1H3,(H,18,19,20).
What are the key properties of 2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide?
2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 109255397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).