[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone

C14H20N4O3S — CID 109341660

IUPAC[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(NC2CCS(=O)(=O)C2)ncn1)N1CCCCC1
InChIInChI=1S/C14H20N4O3S/c19-14(18-5-2-1-3-6-18)12-8-13(16-10-15-12)17-11-4-7-22(20,21)9-11/h8,10-11H,1-7,9H2,(H,15,16,17)
InChIKeyJOZXJEMKHRYSCF-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.70
Rot. Bonds3

About [6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone

[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 109341660) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is [6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone
PubChem CID109341660
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(NC2CCS(=O)(=O)C2)ncn1)N1CCCCC1
InChIInChI=1S/C14H20N4O3S/c19-14(18-5-2-1-3-6-18)12-8-13(16-10-15-12)17-11-4-7-22(20,21)9-11/h8,10-11H,1-7,9H2,(H,15,16,17)
InChIKeyJOZXJEMKHRYSCF-UHFFFAOYSA-N
XLogP0.70
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(cyclopentylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341196
3,4-dihydro-2H-quinolin-1-yl-[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]methanone
CID 109351741
N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
CID 80932975
[5-[(1,1-dioxothiolan-3-yl)amino]pyrazin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 109285251
[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367326
N-(1,1-dioxothiolan-3-yl)-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081063
N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351769
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351743
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348391
N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338681
[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341627
N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351765

Frequently Asked Questions

What is the IUPAC name of [6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone (CID 109341660) is [6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone is O=C(c1cc(NC2CCS(=O)(=O)C2)ncn1)N1CCCCC1.
What is the InChIKey of [6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is JOZXJEMKHRYSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c19-14(18-5-2-1-3-6-18)12-8-13(16-10-15-12)17-11-4-7-22(20,21)9-11/h8,10-11H,1-7,9H2,(H,15,16,17).
What are the key properties of [6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone?
[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 324.41 g/mol, XLogP of 0.70, 3 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)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 109341660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).