5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine

C34H52N2O2 — CID 19083536

IUPAC5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine
SMILESc1cc(-c2ncc(OCCCCCCCC3CCCC3)cn2)ccc1OCCCCCCCC1CCCC1
InChIInChI=1S/C34H52N2O2/c1(3-7-15-29-17-9-10-18-29)5-13-25-37-32-23-21-31(22-24-32)34-35-27-33(28-36-34)38-26-14-6-2-4-8-16-30-19-11-12-20-30/h21-24,27-30H,1-20,25-26H2
InChIKeyKOSUUQAHSOCFNN-UHFFFAOYSA-N
MW520.80 g/mol
LogP9.96
Rot. Bonds19

About 5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine

5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine (PubChem CID 19083536) has the molecular formula C34H52N2O2 and a molecular weight of 520.80 g/mol. Its IUPAC name is 5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine
PubChem CID19083536
Molecular FormulaC34H52N2O2
Molecular Weight520.80 g/mol
Exact Mass520.40
IUPAC Name5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine
SMILESc1cc(-c2ncc(OCCCCCCCC3CCCC3)cn2)ccc1OCCCCCCCC1CCCC1
InChIInChI=1S/C34H52N2O2/c1(3-7-15-29-17-9-10-18-29)5-13-25-37-32-23-21-31(22-24-32)34-35-27-33(28-36-34)38-26-14-6-2-4-8-16-30-19-11-12-20-30/h21-24,27-30H,1-20,25-26H2
InChIKeyKOSUUQAHSOCFNN-UHFFFAOYSA-N
XLogP9.96
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
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

2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
CID 19083480
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(9-cyclopentylnonoxy)-2-[4-[(2R)-2-fluorooctoxy]phenyl]pyrimidine
CID 70181076
2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine
CID 70305796
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
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016

Frequently Asked Questions

What is the IUPAC name of 5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine?
The IUPAC name of 5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine (CID 19083536) is 5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine?
The canonical SMILES for 5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine is c1cc(-c2ncc(OCCCCCCCC3CCCC3)cn2)ccc1OCCCCCCCC1CCCC1.
What is the InChIKey of 5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine?
The InChIKey is KOSUUQAHSOCFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O2/c1(3-7-15-29-17-9-10-18-29)5-13-25-37-32-23-21-31(22-24-32)34-35-27-33(28-36-34)38-26-14-6-2-4-8-16-30-19-11-12-20-30/h21-24,27-30H,1-20,25-26H2.
What are the key properties of 5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine?
5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine has a molecular weight of 520.80 g/mol, XLogP of 9.96, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine is sourced from PubChem (CID 19083536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).