6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide

C18H22N4O3S — CID 109369353

IUPAC6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C18H22N4O3S/c1-13-19-16(18(23)21-15-8-9-26(24,25)12-15)10-17(20-13)22(2)11-14-6-4-3-5-7-14/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,21,23)
InChIKeyHRDZBJAOKNQOPU-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.34
Rot. Bonds5

About 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide

6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide (PubChem CID 109369353) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
PubChem CID109369353
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C18H22N4O3S/c1-13-19-16(18(23)21-15-8-9-26(24,25)12-15)10-17(20-13)22(2)11-14-6-4-3-5-7-14/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,21,23)
InChIKeyHRDZBJAOKNQOPU-UHFFFAOYSA-N
XLogP1.34
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 109118948
3-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110355698
N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110852773
2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109256762
6-[benzyl(methyl)amino]-2-methylpyrimidine-4-carboxylic acid
CID 82299929
6-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109366020
N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109372466
6-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109372464
N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368392
N-(1,1-dioxothiolan-3-yl)-6-methyl-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109331362
6-[benzyl(methyl)amino]-N-(2-chlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109369396
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372514

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide (CID 109369353) is 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(N(C)Cc2ccccc2)n1.
What is the InChIKey of 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is HRDZBJAOKNQOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13-19-16(18(23)21-15-8-9-26(24,25)12-15)10-17(20-13)22(2)11-14-6-4-3-5-7-14/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,21,23).
What are the key properties of 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide?
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109369353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).