6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one

C21H26N4O3 — CID 125015333

About 6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one

6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one (PubChem CID 125015333) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one
• PubChem CID: 125015333
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: 6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one
• SMILES: Cc1cc(C(=O)N2CCC3(CC2)C[C@H](N(C)c2ccccc2)CO3)nc(=O)[nH]1
• InChI: InChI=1S/C21H26N4O3/c1-15-12-18(23-20(27)22-15)19(26)25-10-8-21(9-11-25)13-17(14-28-21)24(2)16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,22,23,27)/t17-/m0/s1
• InChIKey: WSVCOAVXAGVROO-KRWDZBQOSA-N
• XLogP: 1.98
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one?

The IUPAC name of 6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one (CID 125015333) is 6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one.

What is the SMILES notation for 6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one?

The canonical SMILES for 6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one is Cc1cc(C(=O)N2CCC3(CC2)C[C@H](N(C)c2ccccc2)CO3)nc(=O)[nH]1.

What is the InChIKey of 6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one?

The InChIKey is WSVCOAVXAGVROO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15-12-18(23-20(27)22-15)19(26)25-10-8-21(9-11-25)13-17(14-28-21)24(2)16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,22,23,27)/t17-/m0/s1.

What are the key properties of 6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one?

6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one has a molecular weight of 382.46 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 125015333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).