6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one

C17H23N5O2S — CID 139370111

IUPAC6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)n(CC3(O)CCNCC34CCCC4)cnc2n1
InChIInChI=1S/C17H23N5O2S/c1-25-15-19-8-12-13(21-15)20-11-22(14(12)23)10-17(24)6-7-18-9-16(17)4-2-3-5-16/h8,11,18,24H,2-7,9-10H2,1H3
InChIKeyBONCGLPFTDQEDH-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.19
Rot. Bonds3

About 6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one

6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one (PubChem CID 139370111) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one
PubChem CID139370111
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)n(CC3(O)CCNCC34CCCC4)cnc2n1
InChIInChI=1S/C17H23N5O2S/c1-25-15-19-8-12-13(21-15)20-11-22(14(12)23)10-17(24)6-7-18-9-16(17)4-2-3-5-16/h8,11,18,24H,2-7,9-10H2,1H3
InChIKeyBONCGLPFTDQEDH-UHFFFAOYSA-N
XLogP1.19
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one (CID 139370111) is 6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one is CSc1ncc2c(=O)n(CC3(O)CCNCC34CCCC4)cnc2n1.
What is the InChIKey of 6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is BONCGLPFTDQEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-25-15-19-8-12-13(21-15)20-11-22(14(12)23)10-17(24)6-7-18-9-16(17)4-2-3-5-16/h8,11,18,24H,2-7,9-10H2,1H3.
What are the key properties of 6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one?
6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 361.47 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 139370111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).