2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide

C19H24N4O3S — CID 109261733

IUPAC2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(Nc2ccc(C)c(C)c2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O3S/c1-4-23(17-7-8-27(25,26)12-17)18(24)15-10-20-19(21-11-15)22-16-6-5-13(2)14(3)9-16/h5-6,9-11,17H,4,7-8,12H2,1-3H3,(H,20,21,22)
InChIKeyVPWHJOJNQPYMPI-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.49
Rot. Bonds5

About 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide

2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide (PubChem CID 109261733) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide
PubChem CID109261733
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(Nc2ccc(C)c(C)c2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O3S/c1-4-23(17-7-8-27(25,26)12-17)18(24)15-10-20-19(21-11-15)22-16-6-5-13(2)14(3)9-16/h5-6,9-11,17H,4,7-8,12H2,1-3H3,(H,20,21,22)
InChIKeyVPWHJOJNQPYMPI-UHFFFAOYSA-N
XLogP2.49
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259257
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 72852863
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 113165036
6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 109160161
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331482
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109310142
2-(3,4-dimethylanilino)-N-ethyl-N-phenylpyrimidine-5-carboxamide
CID 109266763
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 110853810
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-hydroxypyridine-3-carboxamide
CID 63859215
5-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 109238164
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide
CID 113014133

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide?
The IUPAC name of 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide (CID 109261733) is 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide is CCN(C(=O)c1cnc(Nc2ccc(C)c(C)c2)nc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide?
The InChIKey is VPWHJOJNQPYMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-4-23(17-7-8-27(25,26)12-17)18(24)15-10-20-19(21-11-15)22-16-6-5-13(2)14(3)9-16/h5-6,9-11,17H,4,7-8,12H2,1-3H3,(H,20,21,22).
What are the key properties of 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide?
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide is sourced from PubChem (CID 109261733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).