6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one

C23H32N4O4 — CID 145210093

About 6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one

6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one (PubChem CID 145210093) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
• PubChem CID: 145210093
• Molecular Formula: C23H32N4O4
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.24
• IUPAC Name: 6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
• SMILES: COCCOc1ccc(-c2c(N)nc(N3CCC4(CC3)CO[C@@H](C)C4)n(C)c2=O)cc1
• InChI: InChI=1S/C23H32N4O4/c1-16-14-23(15-31-16)8-10-27(11-9-23)22-25-20(24)19(21(28)26(22)2)17-4-6-18(7-5-17)30-13-12-29-3/h4-7,16H,8-15,24H2,1-3H3/t16-/m0/s1
• InChIKey: TWOSSAHJZAAYSS-INIZCTEOSA-N
• XLogP: 2.45
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?

The IUPAC name of 6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one (CID 145210093) is 6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one.

What is the SMILES notation for 6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?

The canonical SMILES for 6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one is COCCOc1ccc(-c2c(N)nc(N3CCC4(CC3)CO[C@@H](C)C4)n(C)c2=O)cc1.

What is the InChIKey of 6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?

The InChIKey is TWOSSAHJZAAYSS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-16-14-23(15-31-16)8-10-27(11-9-23)22-25-20(24)19(21(28)26(22)2)17-4-6-18(7-5-17)30-13-12-29-3/h4-7,16H,8-15,24H2,1-3H3/t16-/m0/s1.

What are the key properties of 6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?

6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one has a molecular weight of 428.53 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one is sourced from PubChem (CID 145210093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).