6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one

C20H26ClN5OS — CID 145210065

IUPAC6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one
SMILESCn1c(N2CCC3(CCCC3)CC2)nc(N)c(Sc2cccc(N)c2Cl)c1=O
InChIInChI=1S/C20H26ClN5OS/c1-25-18(27)16(28-14-6-4-5-13(22)15(14)21)17(23)24-19(25)26-11-9-20(10-12-26)7-2-3-8-20/h4-6H,2-3,7-12,22-23H2,1H3
InChIKeyYTXSHEAUBVGTIJ-UHFFFAOYSA-N
MW419.98 g/mol
LogP3.91
Rot. Bonds3

About 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one

6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one (PubChem CID 145210065) has the molecular formula C20H26ClN5OS and a molecular weight of 419.98 g/mol. Its IUPAC name is 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one
PubChem CID145210065
Molecular FormulaC20H26ClN5OS
Molecular Weight419.98 g/mol
Exact Mass419.15
IUPAC Name6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one
SMILESCn1c(N2CCC3(CCCC3)CC2)nc(N)c(Sc2cccc(N)c2Cl)c1=O
InChIInChI=1S/C20H26ClN5OS/c1-25-18(27)16(28-14-6-4-5-13(22)15(14)21)17(23)24-19(25)26-11-9-20(10-12-26)7-2-3-8-20/h4-6H,2-3,7-12,22-23H2,1H3
InChIKeyYTXSHEAUBVGTIJ-UHFFFAOYSA-N
XLogP3.91
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one?
The IUPAC name of 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one (CID 145210065) is 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one?
The canonical SMILES for 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one is Cn1c(N2CCC3(CCCC3)CC2)nc(N)c(Sc2cccc(N)c2Cl)c1=O.
What is the InChIKey of 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one?
The InChIKey is YTXSHEAUBVGTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5OS/c1-25-18(27)16(28-14-6-4-5-13(22)15(14)21)17(23)24-19(25)26-11-9-20(10-12-26)7-2-3-8-20/h4-6H,2-3,7-12,22-23H2,1H3.
What are the key properties of 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one?
6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one has a molecular weight of 419.98 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3-amino-2-chlorophenyl)sulfanyl-2-(8-azaspiro[4.5]decan-8-yl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 145210065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).