6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide

C18H20N4O4S — CID 109352004

IUPAC6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(Nc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)ncn2)c1
InChIInChI=1S/C18H20N4O4S/c1-12(23)13-4-3-5-14(8-13)21-17-9-16(19-11-20-17)18(24)22(2)15-6-7-27(25,26)10-15/h3-5,8-9,11,15H,6-7,10H2,1-2H3,(H,19,20,21)
InChIKeyBMKLFOCKXHDLEF-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.68
Rot. Bonds5

About 6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide

6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide (PubChem CID 109352004) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
PubChem CID109352004
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(Nc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)ncn2)c1
InChIInChI=1S/C18H20N4O4S/c1-12(23)13-4-3-5-14(8-13)21-17-9-16(19-11-20-17)18(24)22(2)15-6-7-27(25,26)10-15/h3-5,8-9,11,15H,6-7,10H2,1-2H3,(H,19,20,21)
InChIKeyBMKLFOCKXHDLEF-UHFFFAOYSA-N
XLogP1.68
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-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

N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109372557
6-(3-acetylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109355386
1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112955274
N-(3-acetylphenyl)-5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carboxamide
CID 109193326
6-[3-(dimethylamino)propylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109344716
6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109348683
N-(1,1-dioxothiolan-3-yl)-6-[(4-methoxyphenyl)methylamino]-N-methylpyrimidine-4-carboxamide
CID 109349053
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352716
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724
1-[3-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112863902
2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173429
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate
CID 112896229

Frequently Asked Questions

What is the IUPAC name of 6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide (CID 109352004) is 6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide is CC(=O)c1cccc(Nc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)ncn2)c1.
What is the InChIKey of 6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
The InChIKey is BMKLFOCKXHDLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-12(23)13-4-3-5-14(8-13)21-17-9-16(19-11-20-17)18(24)22(2)15-6-7-27(25,26)10-15/h3-5,8-9,11,15H,6-7,10H2,1-2H3,(H,19,20,21).
What are the key properties of 6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109352004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).