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

C18H19N5O3S — CID 109331459

IUPACN-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C#N)c2)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H19N5O3S/c1-12-8-16(17(24)21-14-5-3-4-13(9-14)10-19)22-18(20-12)23(2)15-6-7-27(25,26)11-15/h3-5,8-9,15H,6-7,11H2,1-2H3,(H,21,24)
InChIKeyOWBBQJDUZZQPED-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.53
Rot. Bonds4

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

N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide (PubChem CID 109331459) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
PubChem CID109331459
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC NameN-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C#N)c2)nc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H19N5O3S/c1-12-8-16(17(24)21-14-5-3-4-13(9-14)10-19)22-18(20-12)23(2)15-6-7-27(25,26)11-15/h3-5,8-9,15H,6-7,11H2,1-2H3,(H,21,24)
InChIKeyOWBBQJDUZZQPED-UHFFFAOYSA-N
XLogP1.53
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)amino]-6-methylpyrimidine-4-carboxamide
CID 109331355
N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331452
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109331910
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372514
N-cycloheptyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331425
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319105
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
N-(3-cyanophenyl)-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321717
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109003480
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261053
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546694

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide (CID 109331459) is N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(C#N)c2)nc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide?
The InChIKey is OWBBQJDUZZQPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-12-8-16(17(24)21-14-5-3-4-13(9-14)10-19)22-18(20-12)23(2)15-6-7-27(25,26)11-15/h3-5,8-9,15H,6-7,11H2,1-2H3,(H,21,24).
What are the key properties of N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide?
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109331459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).