(1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol

C29H46N2O2 — CID 139710494

IUPAC(1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol
SMILESCCCCCCCCCCc1cnc(-c2ccc([C@@H](O)[C@@H](O)CCCCCCC)cc2)nc1
InChIInChI=1S/C29H46N2O2/c1-3-5-7-9-10-11-13-14-16-24-22-30-29(31-23-24)26-20-18-25(19-21-26)28(33)27(32)17-15-12-8-6-4-2/h18-23,27-28,32-33H,3-17H2,1-2H3/t27-,28+/m0/s1
InChIKeyIZKLOKBWFVDLSQ-WUFINQPMSA-N
MW454.70 g/mol
LogP7.58
Rot. Bonds18

About (1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol

(1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol (PubChem CID 139710494) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is (1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol
PubChem CID139710494
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC Name(1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol
SMILESCCCCCCCCCCc1cnc(-c2ccc([C@@H](O)[C@@H](O)CCCCCCC)cc2)nc1
InChIInChI=1S/C29H46N2O2/c1-3-5-7-9-10-11-13-14-16-24-22-30-29(31-23-24)26-20-18-25(19-21-26)28(33)27(32)17-15-12-8-6-4-2/h18-23,27-28,32-33H,3-17H2,1-2H3/t27-,28+/m0/s1
InChIKeyIZKLOKBWFVDLSQ-WUFINQPMSA-N
XLogP7.58
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid
CID 172706688
4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenol
CID 137177178
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492
5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
CID 139626601
2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine
CID 139803505

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol?
The IUPAC name of (1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol (CID 139710494) is (1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol.
What is the SMILES notation for (1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol?
The canonical SMILES for (1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol is CCCCCCCCCCc1cnc(-c2ccc([C@@H](O)[C@@H](O)CCCCCCC)cc2)nc1.
What is the InChIKey of (1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol?
The InChIKey is IZKLOKBWFVDLSQ-WUFINQPMSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-3-5-7-9-10-11-13-14-16-24-22-30-29(31-23-24)26-20-18-25(19-21-26)28(33)27(32)17-15-12-8-6-4-2/h18-23,27-28,32-33H,3-17H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of (1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol?
(1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol has a molecular weight of 454.70 g/mol, XLogP of 7.58, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[4-(5-decylpyrimidin-2-yl)phenyl]nonane-1,2-diol is sourced from PubChem (CID 139710494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).