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

C17H20N4O3S — CID 109305128

IUPACN-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H20N4O3S/c1-21(11-13-5-3-2-4-6-13)16(22)15-7-9-18-17(20-15)19-14-8-10-25(23,24)12-14/h2-7,9,14H,8,10-12H2,1H3,(H,18,19,20)
InChIKeyKLNXIVWBCILIRB-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.35
Rot. Bonds5

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

N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide (PubChem CID 109305128) 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]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide
PubChem CID109305128
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H20N4O3S/c1-21(11-13-5-3-2-4-6-13)16(22)15-7-9-18-17(20-15)19-14-8-10-25(23,24)12-14/h2-7,9,14H,8,10-12H2,1H3,(H,18,19,20)
InChIKeyKLNXIVWBCILIRB-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

N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109301260
[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302550
N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309152
N-benzyl-N-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109296718
N-benzyl-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109305157
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112893028
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109327230
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109309182
N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309142
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109309149
N-benzyl-N-methyl-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109305156

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide (CID 109305128) is N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide is CN(Cc1ccccc1)C(=O)c1ccnc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide?
The InChIKey is KLNXIVWBCILIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-21(11-13-5-3-2-4-6-13)16(22)15-7-9-18-17(20-15)19-14-8-10-25(23,24)12-14/h2-7,9,14H,8,10-12H2,1H3,(H,18,19,20).
What are the key properties of N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide?
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-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 N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109305128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).