3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione

C24H28N2O4 — CID 143737174

IUPAC3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC=C/C=C\C(=C)COC1CC(n2cc(C)c(=O)n(Cc3ccccc3)c2=O)OC1C
InChIInChI=1S/C24H28N2O4/c1-5-6-10-17(2)16-29-21-13-22(30-19(21)4)25-14-18(3)23(27)26(24(25)28)15-20-11-8-7-9-12-20/h5-12,14,19,21-22H,1-2,13,15-16H2,3-4H3/b10-6-
InChIKeyLMAQQHCAAMJTJP-POHAHGRESA-N
MW408.50 g/mol
LogP3.36
Rot. Bonds8

About 3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione

3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 143737174) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID143737174
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC=C/C=C\C(=C)COC1CC(n2cc(C)c(=O)n(Cc3ccccc3)c2=O)OC1C
InChIInChI=1S/C24H28N2O4/c1-5-6-10-17(2)16-29-21-13-22(30-19(21)4)25-14-18(3)23(27)26(24(25)28)15-20-11-8-7-9-12-20/h5-12,14,19,21-22H,1-2,13,15-16H2,3-4H3/b10-6-
InChIKeyLMAQQHCAAMJTJP-POHAHGRESA-N
XLogP3.36
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione (CID 143737174) is 3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione is C=C/C=C\C(=C)COC1CC(n2cc(C)c(=O)n(Cc3ccccc3)c2=O)OC1C.
What is the InChIKey of 3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is LMAQQHCAAMJTJP-POHAHGRESA-N. The full InChI is InChI=1S/C24H28N2O4/c1-5-6-10-17(2)16-29-21-13-22(30-19(21)4)25-14-18(3)23(27)26(24(25)28)15-20-11-8-7-9-12-20/h5-12,14,19,21-22H,1-2,13,15-16H2,3-4H3/b10-6-.
What are the key properties of 3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione?
3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 408.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-1-[5-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienoxy]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 143737174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).