3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one

C32H34N4O3 — CID 143886332

IUPAC3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one
SMILESC=C/C=C\C(=C/C)n1c(C)nc(CCCC)c(Cc2ccc(-c3ccccc3C3=NOCC(=O)N3)cc2)c1=O
InChIInChI=1S/C32H34N4O3/c1-5-8-12-25(7-3)36-22(4)33-29(15-9-6-2)28(32(36)38)20-23-16-18-24(19-17-23)26-13-10-11-14-27(26)31-34-30(37)21-39-35-31/h5,7-8,10-14,16-19H,1,6,9,15,20-21H2,2-4H3,(H,34,35,37)/b12-8-,25-7+
InChIKeyYRATVZUWJHBUNP-VGXWJEIWSA-N
MW522.65 g/mol
LogP5.56
Rot. Bonds10

About 3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one

3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one (PubChem CID 143886332) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one.

Molecular Properties

Compound Name3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one
PubChem CID143886332
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one
SMILESC=C/C=C\C(=C/C)n1c(C)nc(CCCC)c(Cc2ccc(-c3ccccc3C3=NOCC(=O)N3)cc2)c1=O
InChIInChI=1S/C32H34N4O3/c1-5-8-12-25(7-3)36-22(4)33-29(15-9-6-2)28(32(36)38)20-23-16-18-24(19-17-23)26-13-10-11-14-27(26)31-34-30(37)21-39-35-31/h5,7-8,10-14,16-19H,1,6,9,15,20-21H2,2-4H3,(H,34,35,37)/b12-8-,25-7+
InChIKeyYRATVZUWJHBUNP-VGXWJEIWSA-N
XLogP5.56
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one?
The IUPAC name of 3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one (CID 143886332) is 3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one.
What is the SMILES notation for 3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one?
The canonical SMILES for 3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one is C=C/C=C\C(=C/C)n1c(C)nc(CCCC)c(Cc2ccc(-c3ccccc3C3=NOCC(=O)N3)cc2)c1=O.
What is the InChIKey of 3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one?
The InChIKey is YRATVZUWJHBUNP-VGXWJEIWSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-5-8-12-25(7-3)36-22(4)33-29(15-9-6-2)28(32(36)38)20-23-16-18-24(19-17-23)26-13-10-11-14-27(26)31-34-30(37)21-39-35-31/h5,7-8,10-14,16-19H,1,6,9,15,20-21H2,2-4H3,(H,34,35,37)/b12-8-,25-7+.
What are the key properties of 3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one?
3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one has a molecular weight of 522.65 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[4-butyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazin-5-one is sourced from PubChem (CID 143886332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).