N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide

C17H20N4O3S — CID 109327230

IUPACN-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H20N4O3S/c1-12-9-15(16(22)18-10-13-5-3-2-4-6-13)21-17(19-12)20-14-7-8-25(23,24)11-14/h2-6,9,14H,7-8,10-11H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyLKYIRNRNIDGOOV-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.31
Rot. Bonds5

About N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide

N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide (PubChem CID 109327230) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
PubChem CID109327230
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H20N4O3S/c1-12-9-15(16(22)18-10-13-5-3-2-4-6-13)21-17(19-12)20-14-7-8-25(23,24)11-14/h2-6,9,14H,7-8,10-11H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyLKYIRNRNIDGOOV-UHFFFAOYSA-N
XLogP1.31
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327474
N-benzyl-2-(cyclopropylamino)-6-methylpyrimidine-4-carboxamide
CID 109319665
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330861
2-[(1,1-dioxothiolan-3-yl)amino]-N-ethyl-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109331325
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649
N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109331362
2-(cyclopropylamino)-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109319676
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331364
N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109323409
2-(cyclohexylamino)-6-methyl-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109322632
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369864
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109331355

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide (CID 109327230) is N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2ccccc2)nc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide?
The InChIKey is LKYIRNRNIDGOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-12-9-15(16(22)18-10-13-5-3-2-4-6-13)21-17(19-12)20-14-7-8-25(23,24)11-14/h2-6,9,14H,7-8,10-11H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide?
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109327230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).