1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione

C25H33N3O3 — CID 3716632

IUPAC1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione
SMILESCC(/N=C/c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-18(19-11-5-2-6-12-19)26-17-22-23(29)27(20-13-7-3-8-14-20)25(31)28(24(22)30)21-15-9-4-10-16-21/h2,5-6,11-12,17-18,20-21,29H,3-4,7-10,13-16H2,1H3/b26-17+
InChIKeyFBBQGJSOMBEROV-YZSQISJMSA-N
MW423.56 g/mol
LogP4.91
Rot. Bonds5

About 1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione

1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione (PubChem CID 3716632) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione
PubChem CID3716632
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione
SMILESCC(/N=C/c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-18(19-11-5-2-6-12-19)26-17-22-23(29)27(20-13-7-3-8-14-20)25(31)28(24(22)30)21-15-9-4-10-16-21/h2,5-6,11-12,17-18,20-21,29H,3-4,7-10,13-16H2,1H3/b26-17+
InChIKeyFBBQGJSOMBEROV-YZSQISJMSA-N
XLogP4.91
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione?
The IUPAC name of 1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione (CID 3716632) is 1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione is CC(/N=C/c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O)c1ccccc1.
What is the InChIKey of 1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione?
The InChIKey is FBBQGJSOMBEROV-YZSQISJMSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-18(19-11-5-2-6-12-19)26-17-22-23(29)27(20-13-7-3-8-14-20)25(31)28(24(22)30)21-15-9-4-10-16-21/h2,5-6,11-12,17-18,20-21,29H,3-4,7-10,13-16H2,1H3/b26-17+.
What are the key properties of 1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione?
1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione has a molecular weight of 423.56 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-6-hydroxy-5-(1-phenylethyliminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3716632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).