5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine

C20H28N2O — CID 67815863

IUPAC5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine
SMILESCCCCc1cnc(-c2ccc(OCCC(C)CC)cc2)nc1
InChIInChI=1S/C20H28N2O/c1-4-6-7-17-14-21-20(22-15-17)18-8-10-19(11-9-18)23-13-12-16(3)5-2/h8-11,14-16H,4-7,12-13H2,1-3H3
InChIKeyWTGCJNWOSGWWLD-UHFFFAOYSA-N
MW312.46 g/mol
LogP5.30
Rot. Bonds9

About 5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine

5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine (PubChem CID 67815863) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine
PubChem CID67815863
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine
SMILESCCCCc1cnc(-c2ccc(OCCC(C)CC)cc2)nc1
InChIInChI=1S/C20H28N2O/c1-4-6-7-17-14-21-20(22-15-17)18-8-10-19(11-9-18)23-13-12-16(3)5-2/h8-11,14-16H,4-7,12-13H2,1-3H3
InChIKeyWTGCJNWOSGWWLD-UHFFFAOYSA-N
XLogP5.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 20805388
5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine
CID 18697088
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 54137469
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine
CID 18611646
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine?
The IUPAC name of 5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine (CID 67815863) is 5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine?
The canonical SMILES for 5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine is CCCCc1cnc(-c2ccc(OCCC(C)CC)cc2)nc1.
What is the InChIKey of 5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine?
The InChIKey is WTGCJNWOSGWWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-4-6-7-17-14-21-20(22-15-17)18-8-10-19(11-9-18)23-13-12-16(3)5-2/h8-11,14-16H,4-7,12-13H2,1-3H3.
What are the key properties of 5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine?
5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine has a molecular weight of 312.46 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine is sourced from PubChem (CID 67815863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).