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

C18H19N5O3S — CID 109261793

IUPACN-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
SMILESCCN(c1ncc(C(=O)Nc2ccc(C#N)cc2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N5O3S/c1-2-23(16-7-8-27(25,26)12-16)18-20-10-14(11-21-18)17(24)22-15-5-3-13(9-19)4-6-15/h3-6,10-11,16H,2,7-8,12H2,1H3,(H,22,24)
InChIKeyRJHKBDGQXQALRN-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.61
Rot. Bonds5

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

N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide (PubChem CID 109261793) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
PubChem CID109261793
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC NameN-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
SMILESCCN(c1ncc(C(=O)Nc2ccc(C#N)cc2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N5O3S/c1-2-23(16-7-8-27(25,26)12-16)18-20-10-14(11-21-18)17(24)22-15-5-3-13(9-19)4-6-15/h3-6,10-11,16H,2,7-8,12H2,1H3,(H,22,24)
InChIKeyRJHKBDGQXQALRN-UHFFFAOYSA-N
XLogP1.61
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261053
N-(4-cyanophenyl)-5-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109194044
N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261795
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247709
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259116
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251715
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261044
N-(4-cyanophenyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109264744
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide
CID 113014133
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109310104
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352716

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide (CID 109261793) is N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide is CCN(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)-ethylamino]pyrimidine-5-carboxamide?
The InChIKey is RJHKBDGQXQALRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-2-23(16-7-8-27(25,26)12-16)18-20-10-14(11-21-18)17(24)22-15-5-3-13(9-19)4-6-15/h3-6,10-11,16H,2,7-8,12H2,1H3,(H,22,24).
What are the key properties of N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide?
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 1.61, 5 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)-ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 109261793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).