6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide

C17H20N4O3S — CID 109372514

IUPAC6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccccc2)cc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H20N4O3S/c1-12-18-15(17(22)20-13-6-4-3-5-7-13)10-16(19-12)21(2)14-8-9-25(23,24)11-14/h3-7,10,14H,8-9,11H2,1-2H3,(H,20,22)
InChIKeyGCFIWCZTIFLJPJ-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.66
Rot. Bonds4

About 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide

6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide (PubChem CID 109372514) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
PubChem CID109372514
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccccc2)cc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H20N4O3S/c1-12-18-15(17(22)20-13-6-4-3-5-7-13)10-16(19-12)21(2)14-8-9-25(23,24)11-14/h3-7,10,14H,8-9,11H2,1-2H3,(H,20,22)
InChIKeyGCFIWCZTIFLJPJ-UHFFFAOYSA-N
XLogP1.66
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109372526
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-phenylpyrazine-2-carboxamide
CID 109285400
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-ethyl-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372528
N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-4-carboxamide
CID 109362544
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109371091
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methylphenyl)pyridazine-3-carboxamide
CID 109122939
N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368392
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112874600
N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331452
N-(3-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331451
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331459
N-(4-chlorophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122960

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide (CID 109372514) is 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide is Cc1nc(C(=O)Nc2ccccc2)cc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide?
The InChIKey is GCFIWCZTIFLJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-12-18-15(17(22)20-13-6-4-3-5-7-13)10-16(19-12)21(2)14-8-9-25(23,24)11-14/h3-7,10,14H,8-9,11H2,1-2H3,(H,20,22).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide?
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 109372514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).