2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide

C18H19N5O3S — CID 109310146

IUPAC2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
SMILESCCN(C(=O)c1ccnc(Nc2cccc(C#N)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N5O3S/c1-2-23(15-7-9-27(25,26)12-15)17(24)16-6-8-20-18(22-16)21-14-5-3-4-13(10-14)11-19/h3-6,8,10,15H,2,7,9,12H2,1H3,(H,20,21,22)
InChIKeyDHWLURHCRFUGIT-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.74
Rot. Bonds5

About 2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide

2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide (PubChem CID 109310146) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
PubChem CID109310146
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
SMILESCCN(C(=O)c1ccnc(Nc2cccc(C#N)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N5O3S/c1-2-23(15-7-9-27(25,26)12-15)17(24)16-6-8-20-18(22-16)21-14-5-3-4-13(10-14)11-19/h3-6,8,10,15H,2,7,9,12H2,1H3,(H,20,21,22)
InChIKeyDHWLURHCRFUGIT-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
CID 109215782
6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
CID 109373001
3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112897642
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109310142
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304471
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352716
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
CID 109373002
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109003480
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109309366
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide
CID 109261733

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide (CID 109310146) is 2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide is CCN(C(=O)c1ccnc(Nc2cccc(C#N)c2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide?
The InChIKey is DHWLURHCRFUGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-2-23(15-7-9-27(25,26)12-15)17(24)16-6-8-20-18(22-16)21-14-5-3-4-13(10-14)11-19/h3-6,8,10,15H,2,7,9,12H2,1H3,(H,20,21,22).
What are the key properties of 2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide?
2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide is sourced from PubChem (CID 109310146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).