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

C17H19ClN4O3S — CID 109331452

IUPACN-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H19ClN4O3S/c1-11-9-15(16(23)20-13-5-3-12(18)4-6-13)21-17(19-11)22(2)14-7-8-26(24,25)10-14/h3-6,9,14H,7-8,10H2,1-2H3,(H,20,23)
InChIKeyXVEBWYLLAJYPEZ-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.31
Rot. Bonds4

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

N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide (PubChem CID 109331452) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
PubChem CID109331452
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC NameN-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H19ClN4O3S/c1-11-9-15(16(23)20-13-5-3-12(18)4-6-13)21-17(19-11)22(2)14-7-8-26(24,25)10-14/h3-6,9,14H,7-8,10H2,1-2H3,(H,20,23)
InChIKeyXVEBWYLLAJYPEZ-UHFFFAOYSA-N
XLogP2.31
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319105
N-cycloheptyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331425
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546694
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309337
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309332
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109331426
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 109331431
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372514
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(furan-2-ylmethyl)-6-methylpyrimidine-4-carboxamide
CID 109326945

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide (CID 109331452) is N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(Cl)cc2)nc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide?
The InChIKey is XVEBWYLLAJYPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-11-9-15(16(23)20-13-5-3-12(18)4-6-13)21-17(19-11)22(2)14-7-8-26(24,25)10-14/h3-6,9,14H,7-8,10H2,1-2H3,(H,20,23).
What are the key properties of N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide?
N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide has a molecular weight of 394.88 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109331452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).