2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine

C19H30N2O — CID 127037568

IUPAC2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine
SMILESCCCCCCCCCOc1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-16-22-18-12-10-17(11-13-18)19-20-14-9-15-21-19/h10-13H,2-9,14-16H2,1H3,(H,20,21)
InChIKeyWALSMGYMCLOQTN-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.56
Rot. Bonds10

About 2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine

2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine (PubChem CID 127037568) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine
PubChem CID127037568
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine
SMILESCCCCCCCCCOc1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-16-22-18-12-10-17(11-13-18)19-20-14-9-15-21-19/h10-13H,2-9,14-16H2,1H3,(H,20,21)
InChIKeyWALSMGYMCLOQTN-UHFFFAOYSA-N
XLogP4.56
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine (CID 127037568) is 2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine is CCCCCCCCCOc1ccc(C2=NCCCN2)cc1.
What is the InChIKey of 2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine?
The InChIKey is WALSMGYMCLOQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-16-22-18-12-10-17(11-13-18)19-20-14-9-15-21-19/h10-13H,2-9,14-16H2,1H3,(H,20,21).
What are the key properties of 2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine?
2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine has a molecular weight of 302.46 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nonoxyphenyl)-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 127037568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).