2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine

C28H39FN2O — CID 18997898

IUPAC2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine
SMILESCOCCCC1CCC(C2CCC(CCc3cnc(-c4ccc(F)cc4)nc3)CC2)CC1
InChIInChI=1S/C28H39FN2O/c1-32-18-2-3-21-6-10-24(11-7-21)25-12-8-22(9-13-25)4-5-23-19-30-28(31-20-23)26-14-16-27(29)17-15-26/h14-17,19-22,24-25H,2-13,18H2,1H3
InChIKeyDOMIJKHBCIYZMF-UHFFFAOYSA-N
MW438.63 g/mol
LogP7.25
Rot. Bonds9

About 2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine

2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine (PubChem CID 18997898) has the molecular formula C28H39FN2O and a molecular weight of 438.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine
PubChem CID18997898
Molecular FormulaC28H39FN2O
Molecular Weight438.63 g/mol
Exact Mass438.30
IUPAC Name2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine
SMILESCOCCCC1CCC(C2CCC(CCc3cnc(-c4ccc(F)cc4)nc3)CC2)CC1
InChIInChI=1S/C28H39FN2O/c1-32-18-2-3-21-6-10-24(11-7-21)25-12-8-22(9-13-25)4-5-23-19-30-28(31-20-23)26-14-16-27(29)17-15-26/h14-17,19-22,24-25H,2-13,18H2,1H3
InChIKeyDOMIJKHBCIYZMF-UHFFFAOYSA-N
XLogP7.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 57.25
H-Bond Donors ≤ 50
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-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine?
The IUPAC name of 2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine (CID 18997898) is 2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine?
The canonical SMILES for 2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine is COCCCC1CCC(C2CCC(CCc3cnc(-c4ccc(F)cc4)nc3)CC2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine?
The InChIKey is DOMIJKHBCIYZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN2O/c1-32-18-2-3-21-6-10-24(11-7-21)25-12-8-22(9-13-25)4-5-23-19-30-28(31-20-23)26-14-16-27(29)17-15-26/h14-17,19-22,24-25H,2-13,18H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine?
2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine has a molecular weight of 438.63 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine is sourced from PubChem (CID 18997898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).