2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide

C19H24N4O3S — CID 109331482

IUPAC2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)nc(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C19H24N4O3S/c1-12-5-6-15(9-13(12)2)21-19-20-14(3)10-17(22-19)18(24)23(4)16-7-8-27(25,26)11-16/h5-6,9-10,16H,7-8,11H2,1-4H3,(H,20,21,22)
InChIKeyAPZULVKNGDPXTA-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.40
Rot. Bonds4

About 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide

2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide (PubChem CID 109331482) 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,6-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
PubChem CID109331482
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)nc(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C19H24N4O3S/c1-12-5-6-15(9-13(12)2)21-19-20-14(3)10-17(22-19)18(24)23(4)16-7-8-27(25,26)11-16/h5-6,9-10,16H,7-8,11H2,1-4H3,(H,20,21,22)
InChIKeyAPZULVKNGDPXTA-UHFFFAOYSA-N
XLogP2.40
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-2-(2-methylanilino)pyrimidine-4-carboxamide
CID 109331475
2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331502
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109309366
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109309381
N-[4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921979
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide
CID 109261733
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109372557
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41409100
N-butyl-2-(3,4-dimethylanilino)-N,6-dimethylpyrimidine-4-carboxamide
CID 109333654
2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331382
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921983
methyl 2-(3,4-dimethylanilino)-6-methylpyrimidine-4-carboxylate
CID 71689122

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide (CID 109331482) is 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide is Cc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)nc(Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide?
The InChIKey is APZULVKNGDPXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-12-5-6-15(9-13(12)2)21-19-20-14(3)10-17(22-19)18(24)23(4)16-7-8-27(25,26)11-16/h5-6,9-10,16H,7-8,11H2,1-4H3,(H,20,21,22).
What are the key properties of 2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide?
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.40, 4 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,6-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 109331482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).