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

C15H24N4O4S — CID 109364851

IUPAC6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide
SMILESCCN(c1cc(C(=O)NCCOC)nc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N4O4S/c1-4-19(12-5-8-24(21,22)10-12)14-9-13(17-11(2)18-14)15(20)16-6-7-23-3/h9,12H,4-8,10H2,1-3H3,(H,16,20)
InChIKeyMCLBMBQFIOKALM-UHFFFAOYSA-N
MW356.45 g/mol
LogP0.17
Rot. Bonds7

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

6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 109364851) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide
PubChem CID109364851
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Name6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide
SMILESCCN(c1cc(C(=O)NCCOC)nc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N4O4S/c1-4-19(12-5-8-24(21,22)10-12)14-9-13(17-11(2)18-14)15(20)16-6-7-23-3/h9,12H,4-8,10H2,1-3H3,(H,16,20)
InChIKeyMCLBMBQFIOKALM-UHFFFAOYSA-N
XLogP0.17
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)pyrazine-2-carboxamide
CID 109275699
N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368392
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
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 112867221
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 109183862
N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-4-carboxamide
CID 109362544
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251715
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112869021
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propylpyrimidine-4-carboxamide
CID 109294980
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338884
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875173

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide (CID 109364851) is 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide is CCN(c1cc(C(=O)NCCOC)nc(C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is MCLBMBQFIOKALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-4-19(12-5-8-24(21,22)10-12)14-9-13(17-11(2)18-14)15(20)16-6-7-23-3/h9,12H,4-8,10H2,1-3H3,(H,16,20).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide?
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109364851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).