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

C20H27N5O3S — CID 155002582

IUPAC6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
SMILESCOc1nccc(Sc2c(N)nc(N3CCC4(CCOC4)CC3)n(C)c2=O)c1C
InChIInChI=1S/C20H27N5O3S/c1-13-14(4-8-22-17(13)27-3)29-15-16(21)23-19(24(2)18(15)26)25-9-5-20(6-10-25)7-11-28-12-20/h4,8H,5-7,9-12,21H2,1-3H3
InChIKeyRUDDDQYUQBYZBU-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.23
Rot. Bonds4

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

6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one (PubChem CID 155002582) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
PubChem CID155002582
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
SMILESCOc1nccc(Sc2c(N)nc(N3CCC4(CCOC4)CC3)n(C)c2=O)c1C
InChIInChI=1S/C20H27N5O3S/c1-13-14(4-8-22-17(13)27-3)29-15-16(21)23-19(24(2)18(15)26)25-9-5-20(6-10-25)7-11-28-12-20/h4,8H,5-7,9-12,21H2,1-3H3
InChIKeyRUDDDQYUQBYZBU-UHFFFAOYSA-N
XLogP2.23
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The IUPAC name of 6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one (CID 155002582) is 6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)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-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The canonical SMILES for 6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one is COc1nccc(Sc2c(N)nc(N3CCC4(CCOC4)CC3)n(C)c2=O)c1C.
What is the InChIKey of 6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The InChIKey is RUDDDQYUQBYZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-13-14(4-8-22-17(13)27-3)29-15-16(21)23-19(24(2)18(15)26)25-9-5-20(6-10-25)7-11-28-12-20/h4,8H,5-7,9-12,21H2,1-3H3.
What are the key properties of 6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one has a molecular weight of 417.54 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one is sourced from PubChem (CID 155002582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).