6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one

C20H25ClN4O2S — CID 155002575

IUPAC6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
SMILESCc1cccc(Sc2c(N)nc(N3CCC4(CCOC4)CC3)n(C)c2=O)c1Cl
InChIInChI=1S/C20H25ClN4O2S/c1-13-4-3-5-14(15(13)21)28-16-17(22)23-19(24(2)18(16)26)25-9-6-20(7-10-25)8-11-27-12-20/h3-5H,6-12,22H2,1-2H3
InChIKeyPTILZGBPFCBGJV-UHFFFAOYSA-N
MW420.97 g/mol
LogP3.48
Rot. Bonds3

About 6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one

6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one (PubChem CID 155002575) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
PubChem CID155002575
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
SMILESCc1cccc(Sc2c(N)nc(N3CCC4(CCOC4)CC3)n(C)c2=O)c1Cl
InChIInChI=1S/C20H25ClN4O2S/c1-13-4-3-5-14(15(13)21)28-16-17(22)23-19(24(2)18(16)26)25-9-6-20(7-10-25)8-11-27-12-20/h3-5H,6-12,22H2,1-2H3
InChIKeyPTILZGBPFCBGJV-UHFFFAOYSA-N
XLogP3.48
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The IUPAC name of 6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one (CID 155002575) is 6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one.
What is the SMILES notation for 6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The canonical SMILES for 6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one is Cc1cccc(Sc2c(N)nc(N3CCC4(CCOC4)CC3)n(C)c2=O)c1Cl.
What is the InChIKey of 6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The InChIKey is PTILZGBPFCBGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-13-4-3-5-14(15(13)21)28-16-17(22)23-19(24(2)18(16)26)25-9-6-20(7-10-25)8-11-27-12-20/h3-5H,6-12,22H2,1-2H3.
What are the key properties of 6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one has a molecular weight of 420.97 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one is sourced from PubChem (CID 155002575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).