2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide

C15H24N4O4S — CID 109251715

IUPAC2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide
SMILESCCN(c1ncc(C(=O)NCCCOC)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N4O4S/c1-3-19(13-5-8-24(21,22)11-13)15-17-9-12(10-18-15)14(20)16-6-4-7-23-2/h9-10,13H,3-8,11H2,1-2H3,(H,16,20)
InChIKeyAZFSPDFRNYVLDH-UHFFFAOYSA-N
MW356.45 g/mol
LogP0.26
Rot. Bonds8

About 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide (PubChem CID 109251715) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide
PubChem CID109251715
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide
SMILESCCN(c1ncc(C(=O)NCCCOC)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N4O4S/c1-3-19(13-5-8-24(21,22)11-13)15-17-9-12(10-18-15)14(20)16-6-4-7-23-2/h9-10,13H,3-8,11H2,1-2H3,(H,16,20)
InChIKeyAZFSPDFRNYVLDH-UHFFFAOYSA-N
XLogP0.26
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 50.26
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

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247709
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259116
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)pyrazine-2-carboxamide
CID 109275699
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261793
N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261795
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propylpyrimidine-4-carboxamide
CID 109294980
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252077
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide
CID 109364851
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methoxypropylamino)pyridine-4-carboxamide
CID 109167188
N-(1,1-dioxothiolan-3-yl)-5-(3-methoxypropylamino)-N-methylpyrazine-2-carboxamide
CID 109276240
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307875
1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea
CID 113218995

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide (CID 109251715) is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide is CCN(c1ncc(C(=O)NCCCOC)cn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide?
The InChIKey is AZFSPDFRNYVLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-3-19(13-5-8-24(21,22)11-13)15-17-9-12(10-18-15)14(20)16-6-4-7-23-2/h9-10,13H,3-8,11H2,1-2H3,(H,16,20).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide?
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 0.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109251715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).