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

C17H17N5O3S — CID 109331355

IUPACN-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C#N)c2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H17N5O3S/c1-11-7-15(16(23)20-13-4-2-3-12(8-13)9-18)22-17(19-11)21-14-5-6-26(24,25)10-14/h2-4,7-8,14H,5-6,10H2,1H3,(H,20,23)(H,19,21,22)
InChIKeyJIAWSRVKEACYMS-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.51
Rot. Bonds4

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

N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide (PubChem CID 109331355) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
PubChem CID109331355
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC NameN-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C#N)c2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H17N5O3S/c1-11-7-15(16(23)20-13-4-2-3-12(8-13)9-18)22-17(19-11)21-14-5-6-26(24,25)10-14/h2-4,7-8,14H,5-6,10H2,1H3,(H,20,23)(H,19,21,22)
InChIKeyJIAWSRVKEACYMS-UHFFFAOYSA-N
XLogP1.51
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331459
N-(3-cyanophenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109237328
N-(4-cyanophenyl)-2-(cyclopropylamino)-6-methylpyrimidine-4-carboxamide
CID 109319833
2-anilino-N-(3-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334617
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109327230
2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327474
N-(3-cyanophenyl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carboxamide
CID 109338205
N-(3-acetamidophenyl)-2-(cycloheptylamino)-6-methylpyrimidine-4-carboxamide
CID 109332901
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331364
N-(3-cyanophenyl)-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298766
2-(3-cyanoanilino)-6-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109337788
4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide
CID 109149252

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide (CID 109331355) is N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(C#N)c2)nc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide?
The InChIKey is JIAWSRVKEACYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-11-7-15(16(23)20-13-4-2-3-12(8-13)9-18)22-17(19-11)21-14-5-6-26(24,25)10-14/h2-4,7-8,14H,5-6,10H2,1H3,(H,20,23)(H,19,21,22).
What are the key properties of N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide?
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 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)amino]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109331355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).