6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide

C19H21N5O3S — CID 109373002

IUPAC6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
SMILESCCN(C(=O)c1cc(Nc2ccc(C#N)cc2)nc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N5O3S/c1-3-24(16-8-9-28(26,27)12-16)19(25)17-10-18(22-13(2)21-17)23-15-6-4-14(11-20)5-7-15/h4-7,10,16H,3,8-9,12H2,1-2H3,(H,21,22,23)
InChIKeyFMCXNPMCULAJCP-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.05
Rot. Bonds5

About 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide

6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide (PubChem CID 109373002) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
PubChem CID109373002
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
SMILESCCN(C(=O)c1cc(Nc2ccc(C#N)cc2)nc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N5O3S/c1-3-24(16-8-9-28(26,27)12-16)19(25)17-10-18(22-13(2)21-17)23-15-6-4-14(11-20)5-7-15/h4-7,10,16H,3,8-9,12H2,1-2H3,(H,21,22,23)
InChIKeyFMCXNPMCULAJCP-UHFFFAOYSA-N
XLogP2.05
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide with MolForge

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Related Compounds

6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
CID 109373001
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352716
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109361984
4-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
CID 109215782
2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109310146
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109372557
5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109237393
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
6-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109366328
2-(diethylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyrimidine-4-carboxamide
CID 109331915
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261793
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide (CID 109373002) is 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide is CCN(C(=O)c1cc(Nc2ccc(C#N)cc2)nc(C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide?
The InChIKey is FMCXNPMCULAJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-24(16-8-9-28(26,27)12-16)19(25)17-10-18(22-13(2)21-17)23-15-6-4-14(11-20)5-7-15/h4-7,10,16H,3,8-9,12H2,1-2H3,(H,21,22,23).
What are the key properties of 6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide?
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 2.05, 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-ethyl-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109373002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).