2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one

C16H22N4O3S — CID 155956781

IUPAC2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one
SMILES[H]N=S1(=O)CCCC2(CCCN2C(=O)c2cnc(C3CC3)[nH]c2=O)C1
InChIInChI=1S/C16H22N4O3S/c17-24(23)8-2-6-16(10-24)5-1-7-20(16)15(22)12-9-18-13(11-3-4-11)19-14(12)21/h9,11,17H,1-8,10H2,(H,18,19,21)
InChIKeyULWPLLWDOUNSQA-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.46
Rot. Bonds2

About 2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one

2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one (PubChem CID 155956781) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one
PubChem CID155956781
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one
SMILES[H]N=S1(=O)CCCC2(CCCN2C(=O)c2cnc(C3CC3)[nH]c2=O)C1
InChIInChI=1S/C16H22N4O3S/c17-24(23)8-2-6-16(10-24)5-1-7-20(16)15(22)12-9-18-13(11-3-4-11)19-14(12)21/h9,11,17H,1-8,10H2,(H,18,19,21)
InChIKeyULWPLLWDOUNSQA-UHFFFAOYSA-N
XLogP1.46
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one (CID 155956781) is 2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one is [H]N=S1(=O)CCCC2(CCCN2C(=O)c2cnc(C3CC3)[nH]c2=O)C1.
What is the InChIKey of 2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one?
The InChIKey is ULWPLLWDOUNSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c17-24(23)8-2-6-16(10-24)5-1-7-20(16)15(22)12-9-18-13(11-3-4-11)19-14(12)21/h9,11,17H,1-8,10H2,(H,18,19,21).
What are the key properties of 2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one?
2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one has a molecular weight of 350.44 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-(9-imino-9-oxo-9λ6-thia-1-azaspiro[4.5]decane-1-carbonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 155956781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).