6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide

C17H20N4O5S — CID 109351869

IUPAC6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NC3CCS(=O)(=O)C3)ncn2)c(OC)c1
InChIInChI=1S/C17H20N4O5S/c1-25-12-3-4-13(15(7-12)26-2)21-16-8-14(18-10-19-16)17(22)20-11-5-6-27(23,24)9-11/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,20,22)(H,18,19,21)
InChIKeyMLUVUBCOJYESKW-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.15
Rot. Bonds6

About 6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide

6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide (PubChem CID 109351869) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
PubChem CID109351869
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NC3CCS(=O)(=O)C3)ncn2)c(OC)c1
InChIInChI=1S/C17H20N4O5S/c1-25-12-3-4-13(15(7-12)26-2)21-16-8-14(18-10-19-16)17(22)20-11-5-6-27(23,24)9-11/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,20,22)(H,18,19,21)
InChIKeyMLUVUBCOJYESKW-UHFFFAOYSA-N
XLogP1.15
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351835
N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338681
6-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351812
6-(2,4-dimethoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355840
N-(1,1-dioxothiolan-3-yl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338288
N-(2,4-dimethoxyphenyl)-4-[(1,1-dioxothiolan-3-yl)amino]pyridine-2-carboxamide
CID 109214970
N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109351844
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109346488
4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345811
N-(1,1-dioxothiolan-3-yl)-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109372484
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351226
6-(4-chloro-2-methylanilino)-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109358426

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide (CID 109351869) is 6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide is COc1ccc(Nc2cc(C(=O)NC3CCS(=O)(=O)C3)ncn2)c(OC)c1.
What is the InChIKey of 6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
The InChIKey is MLUVUBCOJYESKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-25-12-3-4-13(15(7-12)26-2)21-16-8-14(18-10-19-16)17(22)20-11-5-6-27(23,24)9-11/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,20,22)(H,18,19,21).
What are the key properties of 6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide?
6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109351869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).