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

C19H21N5O3S — CID 109373001

IUPAC6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
SMILESCCN(C(=O)c1cc(Nc2cccc(C#N)c2)nc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N5O3S/c1-3-24(16-7-8-28(26,27)12-16)19(25)17-10-18(22-13(2)21-17)23-15-6-4-5-14(9-15)11-20/h4-6,9-10,16H,3,7-8,12H2,1-2H3,(H,21,22,23)
InChIKeySDEBUWROGDIGTQ-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.05
Rot. Bonds5

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

6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide (PubChem CID 109373001) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
PubChem CID109373001
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
SMILESCCN(C(=O)c1cc(Nc2cccc(C#N)c2)nc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N5O3S/c1-3-24(16-7-8-28(26,27)12-16)19(25)17-10-18(22-13(2)21-17)23-15-6-4-5-14(9-15)11-20/h4-6,9-10,16H,3,7-8,12H2,1-2H3,(H,21,22,23)
InChIKeySDEBUWROGDIGTQ-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

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Related Compounds

6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
CID 109373002
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
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352716
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109372557
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109361984
6-(3-cyanoanilino)-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360365
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109003480
3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112897642
6-(3-cyanoanilino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849468
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331459

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide (CID 109373001) is 6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide is CCN(C(=O)c1cc(Nc2cccc(C#N)c2)nc(C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide?
The InChIKey is SDEBUWROGDIGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-24(16-7-8-28(26,27)12-16)19(25)17-10-18(22-13(2)21-17)23-15-6-4-5-14(9-15)11-20/h4-6,9-10,16H,3,7-8,12H2,1-2H3,(H,21,22,23).
What are the key properties of 6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide?
6-(3-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-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109373001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).