2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide

C17H19N5O4S — CID 109260824

IUPAC2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(Nc2ncc(C(=O)NC3CCS(=O)(=O)C3)cn2)c1
InChIInChI=1S/C17H19N5O4S/c1-11(23)20-13-3-2-4-14(7-13)22-17-18-8-12(9-19-17)16(24)21-15-5-6-27(25,26)10-15/h2-4,7-9,15H,5-6,10H2,1H3,(H,20,23)(H,21,24)(H,18,19,22)
InChIKeySPJYOJCWZIYMJC-UHFFFAOYSA-N
MW389.44 g/mol
LogP1.10
Rot. Bonds5

About 2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide

2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide (PubChem CID 109260824) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
PubChem CID109260824
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(Nc2ncc(C(=O)NC3CCS(=O)(=O)C3)cn2)c1
InChIInChI=1S/C17H19N5O4S/c1-11(23)20-13-3-2-4-14(7-13)22-17-18-8-12(9-19-17)16(24)21-15-5-6-27(25,26)10-15/h2-4,7-9,15H,5-6,10H2,1H3,(H,20,23)(H,21,24)(H,18,19,22)
InChIKeySPJYOJCWZIYMJC-UHFFFAOYSA-N
XLogP1.10
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109159393
2-(3-acetylanilino)-N-cyclopropylpyrimidine-5-carboxamide
CID 109247399
6-(4-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109159396
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112895908
N-[3-[(1,1-dioxothiolan-3-yl)amino]phenyl]acetamide
CID 24704399
N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42654442
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921765
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109247501
N-(1,1-dioxothiolan-3-yl)-5-(3-methylanilino)pyridine-3-carboxamide
CID 109237173
2-[(1,1-dioxothiolan-3-yl)amino]-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109260918
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)pyridine-3,5-dicarboxamide
CID 109106519
2-(3-acetamidophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18870054

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide (CID 109260824) is 2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide is CC(=O)Nc1cccc(Nc2ncc(C(=O)NC3CCS(=O)(=O)C3)cn2)c1.
What is the InChIKey of 2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide?
The InChIKey is SPJYOJCWZIYMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-11(23)20-13-3-2-4-14(7-13)22-17-18-8-12(9-19-17)16(24)21-15-5-6-27(25,26)10-15/h2-4,7-9,15H,5-6,10H2,1H3,(H,20,23)(H,21,24)(H,18,19,22).
What are the key properties of 2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide?
2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide has a molecular weight of 389.44 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109260824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).