6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide

C18H19N5O3S — CID 109352716

IUPAC6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
SMILESCCN(C(=O)c1cc(Nc2ccc(C#N)cc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N5O3S/c1-2-23(15-7-8-27(25,26)11-15)18(24)16-9-17(21-12-20-16)22-14-5-3-13(10-19)4-6-14/h3-6,9,12,15H,2,7-8,11H2,1H3,(H,20,21,22)
InChIKeyFFGXVUYZHMFKHH-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.74
Rot. Bonds5

About 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide

6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide (PubChem CID 109352716) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
PubChem CID109352716
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
SMILESCCN(C(=O)c1cc(Nc2ccc(C#N)cc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N5O3S/c1-2-23(15-7-8-27(25,26)11-15)18(24)16-9-17(21-12-20-16)22-14-5-3-13(10-19)4-6-14/h3-6,9,12,15H,2,7-8,11H2,1H3,(H,20,21,22)
InChIKeyFFGXVUYZHMFKHH-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

6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
CID 109373002
6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
CID 109373001
4-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
CID 109215782
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109346498
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350151
2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109310146
6-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352684
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261793
5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109237393
6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109352004
N-(4-cyanophenyl)-5-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109194044

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide?
The IUPAC name of 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide (CID 109352716) is 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide is CCN(C(=O)c1cc(Nc2ccc(C#N)cc2)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide?
The InChIKey is FFGXVUYZHMFKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-2-23(15-7-8-27(25,26)11-15)18(24)16-9-17(21-12-20-16)22-14-5-3-13(10-19)4-6-14/h3-6,9,12,15H,2,7-8,11H2,1H3,(H,20,21,22).
What are the key properties of 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide?
6-(4-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 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide is sourced from PubChem (CID 109352716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).