5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine

C33H52N2O2 — CID 14474626

IUPAC5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
SMILESCCCCCCCCCCCCOc1ccc(-c2ncc(OCCCCCCCCC3CC3)cn2)cc1
InChIInChI=1S/C33H52N2O2/c1-2-3-4-5-6-7-8-10-13-16-25-36-31-23-21-30(22-24-31)33-34-27-32(28-35-33)37-26-17-14-11-9-12-15-18-29-19-20-29/h21-24,27-29H,2-20,25-26H2,1H3
InChIKeyJVXHFSLIXWASSM-UHFFFAOYSA-N
MW508.79 g/mol
LogP9.96
Rot. Bonds23

About 5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine

5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine (PubChem CID 14474626) has the molecular formula C33H52N2O2 and a molecular weight of 508.79 g/mol. Its IUPAC name is 5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
PubChem CID14474626
Molecular FormulaC33H52N2O2
Molecular Weight508.79 g/mol
Exact Mass508.40
IUPAC Name5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
SMILESCCCCCCCCCCCCOc1ccc(-c2ncc(OCCCCCCCCC3CC3)cn2)cc1
InChIInChI=1S/C33H52N2O2/c1-2-3-4-5-6-7-8-10-13-16-25-36-31-23-21-30(22-24-31)33-34-27-32(28-35-33)37-26-17-14-11-9-12-15-18-29-19-20-29/h21-24,27-29H,2-20,25-26H2,1H3
InChIKeyJVXHFSLIXWASSM-UHFFFAOYSA-N
XLogP9.96
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
CID 19083480
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865
5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine
CID 19083536
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine
CID 19738942
5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739108

Frequently Asked Questions

What is the IUPAC name of 5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine?
The IUPAC name of 5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine (CID 14474626) is 5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine.
What is the SMILES notation for 5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine?
The canonical SMILES for 5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine is CCCCCCCCCCCCOc1ccc(-c2ncc(OCCCCCCCCC3CC3)cn2)cc1.
What is the InChIKey of 5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine?
The InChIKey is JVXHFSLIXWASSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O2/c1-2-3-4-5-6-7-8-10-13-16-25-36-31-23-21-30(22-24-31)33-34-27-32(28-35-33)37-26-17-14-11-9-12-15-18-29-19-20-29/h21-24,27-29H,2-20,25-26H2,1H3.
What are the key properties of 5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine?
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine has a molecular weight of 508.79 g/mol, XLogP of 9.96, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine is sourced from PubChem (CID 14474626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).