2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide

C14H20N4O3S — CID 109247709

IUPAC2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(N(CC)C2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C14H20N4O3S/c1-3-6-15-13(19)11-8-16-14(17-9-11)18(4-2)12-5-7-22(20,21)10-12/h3,8-9,12H,1,4-7,10H2,2H3,(H,15,19)
InChIKeyRVWWVTWRJVALJY-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.41
Rot. Bonds6

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

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 109247709) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide
PubChem CID109247709
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(N(CC)C2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C14H20N4O3S/c1-3-6-15-13(19)11-8-16-14(17-9-11)18(4-2)12-5-7-22(20,21)10-12/h3,8-9,12H,1,4-7,10H2,2H3,(H,15,19)
InChIKeyRVWWVTWRJVALJY-UHFFFAOYSA-N
XLogP0.41
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251715
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259116
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]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252077
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339657
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propylpyrimidine-4-carboxamide
CID 109294980
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide
CID 109110428
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyphenyl)pyridine-3-carboxamide
CID 109160129
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101
azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone
CID 109160107
1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-3-N-prop-2-enylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109067011

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 109247709) is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(N(CC)C2CCS(=O)(=O)C2)nc1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide?
The InChIKey is RVWWVTWRJVALJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-3-6-15-13(19)11-8-16-14(17-9-11)18(4-2)12-5-7-22(20,21)10-12/h3,8-9,12H,1,4-7,10H2,2H3,(H,15,19).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide?
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 109247709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).