2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

C32H39N7O3 — CID 57391456

About 2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 57391456) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is 2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
• PubChem CID: 57391456
• Molecular Formula: C32H39N7O3
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.31
• IUPAC Name: 2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
• SMILES: CCCCc1nc(C)c(CCC(=O)N2CC(C)OC(C)C2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H39N7O3/c1-5-6-11-29-33-23(4)26(16-17-30(40)38-18-21(2)42-22(3)19-38)32(41)39(29)20-24-12-14-25(15-13-24)27-9-7-8-10-28(27)31-34-36-37-35-31/h7-10,12-15,21-22H,5-6,11,16-20H2,1-4H3,(H,34,35,36,37)
• InChIKey: UCPJSEUJNJFDQR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The IUPAC name of 2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 57391456) is 2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

What is the SMILES notation for 2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The canonical SMILES for 2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCc1nc(C)c(CCC(=O)N2CC(C)OC(C)C2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The InChIKey is UCPJSEUJNJFDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-5-6-11-29-33-23(4)26(16-17-30(40)38-18-21(2)42-22(3)19-38)32(41)39(29)20-24-12-14-25(15-13-24)27-9-7-8-10-28(27)31-34-36-37-35-31/h7-10,12-15,21-22H,5-6,11,16-20H2,1-4H3,(H,34,35,36,37).

What are the key properties of 2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 569.71 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 57391456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).