1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one

C29H44N2O — CID 19380754

IUPAC1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one
SMILESCCCCCCCCCCc1cnc(-c2ccccc2C(=O)CCCCCCCC)nc1
InChIInChI=1S/C29H44N2O/c1-3-5-7-9-11-12-13-15-19-25-23-30-29(31-24-25)27-21-18-17-20-26(27)28(32)22-16-14-10-8-6-4-2/h17-18,20-21,23-24H,3-16,19,22H2,1-2H3
InChIKeyPXAVWQVTFCSVAS-UHFFFAOYSA-N
MW436.68 g/mol
LogP8.76
Rot. Bonds18

About 1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one

1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one (PubChem CID 19380754) has the molecular formula C29H44N2O and a molecular weight of 436.68 g/mol. Its IUPAC name is 1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one.

Molecular Properties

Compound Name1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one
PubChem CID19380754
Molecular FormulaC29H44N2O
Molecular Weight436.68 g/mol
Exact Mass436.35
IUPAC Name1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one
SMILESCCCCCCCCCCc1cnc(-c2ccccc2C(=O)CCCCCCCC)nc1
InChIInChI=1S/C29H44N2O/c1-3-5-7-9-11-12-13-15-19-25-23-30-29(31-24-25)27-21-18-17-20-26(27)28(32)22-16-14-10-8-6-4-2/h17-18,20-21,23-24H,3-16,19,22H2,1-2H3
InChIKeyPXAVWQVTFCSVAS-UHFFFAOYSA-N
XLogP8.76
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010
2-(5-heptylpyrimidin-2-yl)benzonitrile
CID 21388844
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CID 139905434
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine
CID 139601653
5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488
5-hexyl-2-(4-phenylphenyl)pyrimidine
CID 21393178
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-aminophenyl)octan-1-one
CID 64829239
5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine
CID 70027609

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one?
The IUPAC name of 1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one (CID 19380754) is 1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one.
What is the SMILES notation for 1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one?
The canonical SMILES for 1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one is CCCCCCCCCCc1cnc(-c2ccccc2C(=O)CCCCCCCC)nc1.
What is the InChIKey of 1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one?
The InChIKey is PXAVWQVTFCSVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O/c1-3-5-7-9-11-12-13-15-19-25-23-30-29(31-24-25)27-21-18-17-20-26(27)28(32)22-16-14-10-8-6-4-2/h17-18,20-21,23-24H,3-16,19,22H2,1-2H3.
What are the key properties of 1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one?
1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one has a molecular weight of 436.68 g/mol, XLogP of 8.76, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one is sourced from PubChem (CID 19380754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).