6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide

C13H18N4O3S — CID 109339657

IUPAC6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide
SMILESC=CCNC(=O)c1cc(N(C)C2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C13H18N4O3S/c1-3-5-14-13(18)11-7-12(16-9-15-11)17(2)10-4-6-21(19,20)8-10/h3,7,9-10H,1,4-6,8H2,2H3,(H,14,18)
InChIKeyZQIMPEPHIXJRKI-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.02
Rot. Bonds5

About 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide

6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide (PubChem CID 109339657) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide
PubChem CID109339657
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide
SMILESC=CCNC(=O)c1cc(N(C)C2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C13H18N4O3S/c1-3-5-14-13(18)11-7-12(16-9-15-11)17(2)10-4-6-21(19,20)8-10/h3,7,9-10H,1,4-6,8H2,2H3,(H,14,18)
InChIKeyZQIMPEPHIXJRKI-UHFFFAOYSA-N
XLogP0.02
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.02
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

N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109340046
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide
CID 109110428
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109351895
N-(2-cyanophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109351949
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-ethyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109351952
N-(1,1-dioxothiolan-3-yl)-6-(dipropylamino)-N-methylpyrimidine-4-carboxamide
CID 109351966
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247709
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338884
N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352639
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N,N-dipropylpyrimidine-4-carboxamide
CID 109352646
6-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352684
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N,N-dipropylpyridine-4-carboxamide
CID 109173463

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide (CID 109339657) is 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide is C=CCNC(=O)c1cc(N(C)C2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide?
The InChIKey is ZQIMPEPHIXJRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-3-5-14-13(18)11-7-12(16-9-15-11)17(2)10-4-6-21(19,20)8-10/h3,7,9-10H,1,4-6,8H2,2H3,(H,14,18).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide?
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide has a molecular weight of 310.38 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide is sourced from PubChem (CID 109339657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).