N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide

C19H24N4O3S — CID 109368940

IUPACN-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
SMILESCc1ccc(CNc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)nc(C)n2)cc1
InChIInChI=1S/C19H24N4O3S/c1-13-4-6-15(7-5-13)11-20-18-10-17(21-14(2)22-18)19(24)23(3)16-8-9-27(25,26)12-16/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,20,21,22)
InChIKeyBXAFEAULWHKKPT-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.96
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide (PubChem CID 109368940) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
PubChem CID109368940
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
SMILESCc1ccc(CNc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)nc(C)n2)cc1
InChIInChI=1S/C19H24N4O3S/c1-13-4-6-15(7-5-13)11-20-18-10-17(21-14(2)22-18)19(24)23(3)16-8-9-27(25,26)12-16/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,20,21,22)
InChIKeyBXAFEAULWHKKPT-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide
CID 109369564
6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109361591
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109372557
N-(1,1-dioxothiolan-3-yl)-6-[(4-methoxyphenyl)methylamino]-N-methylpyrimidine-4-carboxamide
CID 109349053
6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109348683
6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109372579
N-[2-(dimethylamino)ethyl]-2-methyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109366171
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 41075358
5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109190084
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109361984
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18268559

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide (CID 109368940) is N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide is Cc1ccc(CNc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)nc(C)n2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The InChIKey is BXAFEAULWHKKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-13-4-6-15(7-5-13)11-20-18-10-17(21-14(2)22-18)19(24)23(3)16-8-9-27(25,26)12-16/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,20,21,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109368940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).