2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine

C25H36N2O — CID 67948351

IUPAC2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine
SMILESCCCCC/C=C/Oc1ccc(-c2ncc(CCCC[C@@H](C)CC)cn2)cc1
InChIInChI=1S/C25H36N2O/c1-4-6-7-8-11-18-28-24-16-14-23(15-17-24)25-26-19-22(20-27-25)13-10-9-12-21(3)5-2/h11,14-21H,4-10,12-13H2,1-3H3/b18-11+/t21-/m0/s1
InChIKeyDDRASCULKBXLAH-DGKKPVBHSA-N
MW380.58 g/mol
LogP7.38
Rot. Bonds13

About 2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine

2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine (PubChem CID 67948351) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine
PubChem CID67948351
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine
SMILESCCCCC/C=C/Oc1ccc(-c2ncc(CCCC[C@@H](C)CC)cn2)cc1
InChIInChI=1S/C25H36N2O/c1-4-6-7-8-11-18-28-24-16-14-23(15-17-24)25-26-19-22(20-27-25)13-10-9-12-21(3)5-2/h11,14-21H,4-10,12-13H2,1-3H3/b18-11+/t21-/m0/s1
InChIKeyDDRASCULKBXLAH-DGKKPVBHSA-N
XLogP7.38
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-hept-1-enoxyphenyl)-5-(5-methylheptyl)pyrimidine
CID 67864817
[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
CID 67948533
5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine
CID 70270301
5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine
CID 19743414
5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine
CID 67948561
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine
CID 54411281
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803495
5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine
CID 139803515
2-[4-(8-methyldecyl)phenyl]-5-undecylpyrimidine
CID 139803548

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine?
The IUPAC name of 2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine (CID 67948351) is 2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine.
What is the SMILES notation for 2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine?
The canonical SMILES for 2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine is CCCCC/C=C/Oc1ccc(-c2ncc(CCCC[C@@H](C)CC)cn2)cc1.
What is the InChIKey of 2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine?
The InChIKey is DDRASCULKBXLAH-DGKKPVBHSA-N. The full InChI is InChI=1S/C25H36N2O/c1-4-6-7-8-11-18-28-24-16-14-23(15-17-24)25-26-19-22(20-27-25)13-10-9-12-21(3)5-2/h11,14-21H,4-10,12-13H2,1-3H3/b18-11+/t21-/m0/s1.
What are the key properties of 2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine?
2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine has a molecular weight of 380.58 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine is sourced from PubChem (CID 67948351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).