6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one

C21H29ClN6OS — CID 158828142

About 6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one

6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one (PubChem CID 158828142) has the molecular formula C21H29ClN6OS and a molecular weight of 449.02 g/mol. Its IUPAC name is 6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
• PubChem CID: 158828142
• Molecular Formula: C21H29ClN6OS
• Molecular Weight: 449.02 g/mol
• Exact Mass: 448.18
• IUPAC Name: 6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
• SMILES: Cc1c(Sc2c(N)nc(N3CCC4(CC3)C[C@@H](C)C[C@H]4N)n(C)c2=O)ccnc1Cl
• InChI: InChI=1S/C21H29ClN6OS/c1-12-10-15(23)21(11-12)5-8-28(9-6-21)20-26-18(24)16(19(29)27(20)3)30-14-4-7-25-17(22)13(14)2/h4,7,12,15H,5-6,8-11,23-24H2,1-3H3/t12-,15+/m0/s1
• InChIKey: XWCOWSPQXGJKKC-SWLSCSKDSA-N
• XLogP: 3.21
• TPSA: 103.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.02
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one?

The IUPAC name of 6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one (CID 158828142) is 6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one.

What is the SMILES notation for 6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one?

The canonical SMILES for 6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one is Cc1c(Sc2c(N)nc(N3CCC4(CC3)C[C@@H](C)C[C@H]4N)n(C)c2=O)ccnc1Cl.

What is the InChIKey of 6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one?

The InChIKey is XWCOWSPQXGJKKC-SWLSCSKDSA-N. The full InChI is InChI=1S/C21H29ClN6OS/c1-12-10-15(23)21(11-12)5-8-28(9-6-21)20-26-18(24)16(19(29)27(20)3)30-14-4-7-25-17(22)13(14)2/h4,7,12,15H,5-6,8-11,23-24H2,1-3H3/t12-,15+/m0/s1.

What are the key properties of 6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one?

6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one has a molecular weight of 449.02 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[(2-chloro-3-methyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 158828142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).