5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine

C28H44N2O — CID 67826945

IUPAC5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine
SMILESCCCCCC[C@@H](C)Oc1ccc(-c2ncc(CCCCCC[C@@H](C)CC)cn2)cc1
InChIInChI=1S/C28H44N2O/c1-5-7-8-12-15-24(4)31-27-19-17-26(18-20-27)28-29-21-25(22-30-28)16-13-10-9-11-14-23(3)6-2/h17-24H,5-16H2,1-4H3/t23-,24+/m0/s1
InChIKeyIROKLSPGVHPJPM-BJKOFHAPSA-N
MW424.67 g/mol
LogP8.42
Rot. Bonds16

About 5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine

5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine (PubChem CID 67826945) has the molecular formula C28H44N2O and a molecular weight of 424.67 g/mol. Its IUPAC name is 5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine.

Molecular Properties

Compound Name5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine
PubChem CID67826945
Molecular FormulaC28H44N2O
Molecular Weight424.67 g/mol
Exact Mass424.35
IUPAC Name5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine
SMILESCCCCCC[C@@H](C)Oc1ccc(-c2ncc(CCCCCC[C@@H](C)CC)cn2)cc1
InChIInChI=1S/C28H44N2O/c1-5-7-8-12-15-24(4)31-27-19-17-26(18-20-27)28-29-21-25(22-30-28)16-13-10-9-11-14-23(3)6-2/h17-24H,5-16H2,1-4H3/t23-,24+/m0/s1
InChIKeyIROKLSPGVHPJPM-BJKOFHAPSA-N
XLogP8.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
CID 19991217
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
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-octylpyrimidine
CID 139803510
5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine
CID 139803508
2-[4-(8-methyldecyl)phenyl]-5-undecylpyrimidine
CID 139803548
2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine
CID 139803447
2-[4-(7-methylnonyl)phenyl]-5-tridecylpyrimidine
CID 139803411
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090

Frequently Asked Questions

What is the IUPAC name of 5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine?
The IUPAC name of 5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine (CID 67826945) is 5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine.
What is the SMILES notation for 5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine?
The canonical SMILES for 5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine is CCCCCC[C@@H](C)Oc1ccc(-c2ncc(CCCCCC[C@@H](C)CC)cn2)cc1.
What is the InChIKey of 5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine?
The InChIKey is IROKLSPGVHPJPM-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H44N2O/c1-5-7-8-12-15-24(4)31-27-19-17-26(18-20-27)28-29-21-25(22-30-28)16-13-10-9-11-14-23(3)6-2/h17-24H,5-16H2,1-4H3/t23-,24+/m0/s1.
What are the key properties of 5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine?
5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine has a molecular weight of 424.67 g/mol, XLogP of 8.42, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine is sourced from PubChem (CID 67826945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).