2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine

C35H50N2O2 — CID 18647456

IUPAC2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine
SMILESCCCCCCCCCCO[C@@H](C)Cc1ccc(-c2ccc(-c3ncc(OCCCCCC)cn3)cc2)cc1
InChIInChI=1S/C35H50N2O2/c1-4-6-8-10-11-12-13-15-24-38-29(3)26-30-16-18-31(19-17-30)32-20-22-33(23-21-32)35-36-27-34(28-37-35)39-25-14-9-7-5-2/h16-23,27-29H,4-15,24-26H2,1-3H3/t29-/m0/s1
InChIKeyGMVMWNKGNZMVAY-LJAQVGFWSA-N
MW530.80 g/mol
LogP9.86
Rot. Bonds20

About 2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine

2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine (PubChem CID 18647456) has the molecular formula C35H50N2O2 and a molecular weight of 530.80 g/mol. Its IUPAC name is 2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine.

Molecular Properties

Compound Name2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine
PubChem CID18647456
Molecular FormulaC35H50N2O2
Molecular Weight530.80 g/mol
Exact Mass530.39
IUPAC Name2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine
SMILESCCCCCCCCCCO[C@@H](C)Cc1ccc(-c2ccc(-c3ncc(OCCCCCC)cn3)cc2)cc1
InChIInChI=1S/C35H50N2O2/c1-4-6-8-10-11-12-13-15-24-38-29(3)26-30-16-18-31(19-17-30)32-20-22-33(23-21-32)35-36-27-34(28-37-35)39-25-14-9-7-5-2/h16-23,27-29H,4-15,24-26H2,1-3H3/t29-/m0/s1
InChIKeyGMVMWNKGNZMVAY-LJAQVGFWSA-N
XLogP9.86
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.80
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine
CID 18647381

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine?
The IUPAC name of 2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine (CID 18647456) is 2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine.
What is the SMILES notation for 2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine?
The canonical SMILES for 2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine is CCCCCCCCCCO[C@@H](C)Cc1ccc(-c2ccc(-c3ncc(OCCCCCC)cn3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine?
The InChIKey is GMVMWNKGNZMVAY-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H50N2O2/c1-4-6-8-10-11-12-13-15-24-38-29(3)26-30-16-18-31(19-17-30)32-20-22-33(23-21-32)35-36-27-34(28-37-35)39-25-14-9-7-5-2/h16-23,27-29H,4-15,24-26H2,1-3H3/t29-/m0/s1.
What are the key properties of 2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine?
2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine has a molecular weight of 530.80 g/mol, XLogP of 9.86, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine is sourced from PubChem (CID 18647456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).