2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine

C29H44N2O2 — CID 57314804

IUPAC2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OC[C@@H]3O[C@H]3CCCC)cc2)nc1
InChIInChI=1S/C29H44N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-24-21-30-29(31-22-24)25-17-19-26(20-18-25)32-23-28-27(33-28)16-6-4-2/h17-22,27-28H,3-16,23H2,1-2H3/t27-,28-/m0/s1
InChIKeyONWYBTQMPRPHDD-NSOVKSMOSA-N
MW452.68 g/mol
LogP7.94
Rot. Bonds18

About 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine

2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine (PubChem CID 57314804) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine.

Molecular Properties

Compound Name2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine
PubChem CID57314804
Molecular FormulaC29H44N2O2
Molecular Weight452.68 g/mol
Exact Mass452.34
IUPAC Name2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OC[C@@H]3O[C@H]3CCCC)cc2)nc1
InChIInChI=1S/C29H44N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-24-21-30-29(31-22-24)25-17-19-26(20-18-25)32-23-28-27(33-28)16-6-4-2/h17-22,27-28H,3-16,23H2,1-2H3/t27-,28-/m0/s1
InChIKeyONWYBTQMPRPHDD-NSOVKSMOSA-N
XLogP7.94
TPSA47.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol
CID 15044372
2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine
CID 19839923
5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine
CID 19386200
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine
CID 19389357
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
CID 14047581
2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine
CID 57144651
O-[4-(5-decylpyrimidin-2-yl)phenyl]hydroxylamine
CID 90429249
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
CID 139647567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine?
The IUPAC name of 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine (CID 57314804) is 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine.
What is the SMILES notation for 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine?
The canonical SMILES for 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine is CCCCCCCCCCCCc1cnc(-c2ccc(OC[C@@H]3O[C@H]3CCCC)cc2)nc1.
What is the InChIKey of 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine?
The InChIKey is ONWYBTQMPRPHDD-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H44N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-24-21-30-29(31-22-24)25-17-19-26(20-18-25)32-23-28-27(33-28)16-6-4-2/h17-22,27-28H,3-16,23H2,1-2H3/t27-,28-/m0/s1.
What are the key properties of 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine?
2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine has a molecular weight of 452.68 g/mol, XLogP of 7.94, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine is sourced from PubChem (CID 57314804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).