methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H27N3O6 — CID 95184525

About methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184525) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95184525
• Molecular Formula: C21H27N3O6
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.19
• IUPAC Name: methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C21H27N3O6/c1-27-15-5-3-4-14(12-15)18-17(19(25)28-2)16(22-20(26)23-18)13-24-8-6-21(7-9-24)29-10-11-30-21/h3-5,12,18H,6-11,13H2,1-2H3,(H2,22,23,26)/t18-/m1/s1
• InChIKey: SZOPCUZFERBITC-GOSISDBHSA-N
• XLogP: 1.32
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184525) is methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1cccc(OC)c1.

What is the InChIKey of methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is SZOPCUZFERBITC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-27-15-5-3-4-14(12-15)18-17(19(25)28-2)16(22-20(26)23-18)13-24-8-6-21(7-9-24)29-10-11-30-21/h3-5,12,18H,6-11,13H2,1-2H3,(H2,22,23,26)/t18-/m1/s1.

What are the key properties of methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).