5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine

C25H36N2O — CID 21288641

IUPAC5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine
SMILESCCCCCc1cnc(C2CCC(COc3ccc(CCC)cc3)CC2)nc1
InChIInChI=1S/C25H36N2O/c1-3-5-6-8-22-17-26-25(27-18-22)23-13-9-21(10-14-23)19-28-24-15-11-20(7-4-2)12-16-24/h11-12,15-18,21,23H,3-10,13-14,19H2,1-2H3
InChIKeyMVWRRNFXHGAUES-UHFFFAOYSA-N
MW380.58 g/mol
LogP6.51
Rot. Bonds10

About 5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine

5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine (PubChem CID 21288641) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine.

Molecular Properties

Compound Name5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine
PubChem CID21288641
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine
SMILESCCCCCc1cnc(C2CCC(COc3ccc(CCC)cc3)CC2)nc1
InChIInChI=1S/C25H36N2O/c1-3-5-6-8-22-17-26-25(27-18-22)23-13-9-21(10-14-23)19-28-24-15-11-20(7-4-2)12-16-24/h11-12,15-18,21,23H,3-10,13-14,19H2,1-2H3
InChIKeyMVWRRNFXHGAUES-UHFFFAOYSA-N
XLogP6.51
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 56.51
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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Related Compounds

5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288797
2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
CID 21288626
5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine
CID 70402731
4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile
CID 70427179
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 21288730
2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine
CID 19839923
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635
5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine
CID 70402220
5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine
CID 88638227
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654
1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one
CID 70444198

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine?
The IUPAC name of 5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine (CID 21288641) is 5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine.
What is the SMILES notation for 5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine?
The canonical SMILES for 5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine is CCCCCc1cnc(C2CCC(COc3ccc(CCC)cc3)CC2)nc1.
What is the InChIKey of 5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine?
The InChIKey is MVWRRNFXHGAUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O/c1-3-5-6-8-22-17-26-25(27-18-22)23-13-9-21(10-14-23)19-28-24-15-11-20(7-4-2)12-16-24/h11-12,15-18,21,23H,3-10,13-14,19H2,1-2H3.
What are the key properties of 5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine?
5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine has a molecular weight of 380.58 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine is sourced from PubChem (CID 21288641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).