N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide

C17H17N5O3S — CID 109261053

IUPACN-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
SMILESCN(c1ncc(C(=O)Nc2ccc(C#N)cc2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17N5O3S/c1-22(15-6-7-26(24,25)11-15)17-19-9-13(10-20-17)16(23)21-14-4-2-12(8-18)3-5-14/h2-5,9-10,15H,6-7,11H2,1H3,(H,21,23)
InChIKeyVHPSPBDYMXCHPW-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.22
Rot. Bonds4

About N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide

N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide (PubChem CID 109261053) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
PubChem CID109261053
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC NameN-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
SMILESCN(c1ncc(C(=O)Nc2ccc(C#N)cc2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17N5O3S/c1-22(15-6-7-26(24,25)11-15)17-19-9-13(10-20-17)16(23)21-14-4-2-12(8-18)3-5-14/h2-5,9-10,15H,6-7,11H2,1H3,(H,21,23)
InChIKeyVHPSPBDYMXCHPW-UHFFFAOYSA-N
XLogP1.22
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261793
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261044
N-(4-cyanophenyl)-5-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109194044
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109159423
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256365
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309337
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331459
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309344
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-fluorobenzamide
CID 113013680
5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109237393
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309332
N-(4-cyanophenyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109264744

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide (CID 109261053) is N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide is CN(c1ncc(C(=O)Nc2ccc(C#N)cc2)cn1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide?
The InChIKey is VHPSPBDYMXCHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-22(15-6-7-26(24,25)11-15)17-19-9-13(10-20-17)16(23)21-14-4-2-12(8-18)3-5-14/h2-5,9-10,15H,6-7,11H2,1H3,(H,21,23).
What are the key properties of N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide?
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 109261053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).