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

C19H24N4O3S — CID 109368392

IUPACN-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
SMILESCCN(c1cc(C(=O)NCc2ccccc2)nc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O3S/c1-3-23(16-9-10-27(25,26)13-16)18-11-17(21-14(2)22-18)19(24)20-12-15-7-5-4-6-8-15/h4-8,11,16H,3,9-10,12-13H2,1-2H3,(H,20,24)
InChIKeyJINNCYJRVXSQCL-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.73
Rot. Bonds6

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

N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide (PubChem CID 109368392) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
PubChem CID109368392
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
SMILESCCN(c1cc(C(=O)NCc2ccccc2)nc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O3S/c1-3-23(16-9-10-27(25,26)13-16)18-11-17(21-14(2)22-18)19(24)20-12-15-7-5-4-6-8-15/h4-8,11,16H,3,9-10,12-13H2,1-2H3,(H,20,24)
InChIKeyJINNCYJRVXSQCL-UHFFFAOYSA-N
XLogP1.73
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide
CID 109364851
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109371091
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109365873
azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone
CID 109372969
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372514
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-ethyl-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372528
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(2-fluorophenyl)methyl]pyridazine-3-carboxamide
CID 109119315
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109372526
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307875
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109369353
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112869021
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide (CID 109368392) is N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide is CCN(c1cc(C(=O)NCc2ccccc2)nc(C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide?
The InChIKey is JINNCYJRVXSQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-3-23(16-9-10-27(25,26)13-16)18-11-17(21-14(2)22-18)19(24)20-12-15-7-5-4-6-8-15/h4-8,11,16H,3,9-10,12-13H2,1-2H3,(H,20,24).
What are the key properties of N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide?
N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109368392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).