(2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal

C13H19ClN2O — CID 154717015

IUPAC(2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal
SMILESCCCCCC[C@H](C=O)Cc1ccnc(Cl)n1
InChIInChI=1S/C13H19ClN2O/c1-2-3-4-5-6-11(10-17)9-12-7-8-15-13(14)16-12/h7-8,10-11H,2-6,9H2,1H3/t11-/m0/s1
InChIKeyVINYXHTVKDPTKO-NSHDSACASA-N
MW254.76 g/mol
LogP3.46
Rot. Bonds8

About (2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal

(2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal (PubChem CID 154717015) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is (2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal.

Molecular Properties

Compound Name(2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal
PubChem CID154717015
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name(2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal
SMILESCCCCCC[C@H](C=O)Cc1ccnc(Cl)n1
InChIInChI=1S/C13H19ClN2O/c1-2-3-4-5-6-11(10-17)9-12-7-8-15-13(14)16-12/h7-8,10-11H,2-6,9H2,1H3/t11-/m0/s1
InChIKeyVINYXHTVKDPTKO-NSHDSACASA-N
XLogP3.46
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Pyrimidin-4-yl)malonaldehyde
CID 3861108
2-Chloro-4-cyclohexylpyrimidine
CID 49758479
4-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]butanal
CID 89816051
3-(2-Chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal
CID 174424934
1-[5-Fluoro-4-(3-methylbutyl)pyrimidin-2-yl]piperidine-4-carbaldehyde
CID 175512081
4-Cyclohexyl-2-ethoxypyrimidine
CID 132496748
1-(2-Chloropyrimidin-4-yl)-3,3-dimethylbutan-2-one
CID 134987075
4-Fluoro-4-pyrimidin-4-ylcyclohexan-1-one
CID 129972737
1-[(1S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]propan-2-one
CID 157747179
1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone
CID 158774236
1,3-Diethyl-4-(pyrimidin-4-ylmethyl)pyrrolidin-2-one
CID 19987430
3-Ethyl-1-methyl-4-(pyrimidin-4-ylmethyl)pyrrolidin-2-one
CID 19987433

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal?
The IUPAC name of (2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal (CID 154717015) is (2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal.
What is the SMILES notation for (2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal?
The canonical SMILES for (2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal is CCCCCC[C@H](C=O)Cc1ccnc(Cl)n1.
What is the InChIKey of (2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal?
The InChIKey is VINYXHTVKDPTKO-NSHDSACASA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-2-3-4-5-6-11(10-17)9-12-7-8-15-13(14)16-12/h7-8,10-11H,2-6,9H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal?
(2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal has a molecular weight of 254.76 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloropyrimidin-4-yl)methyl]octanal is sourced from PubChem (CID 154717015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).