2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde

C21H28N2O2 — CID 139641868

IUPAC2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde
SMILESCCCCCCCCCCOc1ccc(-c2ncc(C=O)cn2)cc1
InChIInChI=1S/C21H28N2O2/c1-2-3-4-5-6-7-8-9-14-25-20-12-10-19(11-13-20)21-22-15-18(17-24)16-23-21/h10-13,15-17H,2-9,14H2,1H3
InChIKeyKGVORNWUPMBRLS-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.48
Rot. Bonds12

About 2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde

2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde (PubChem CID 139641868) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde
PubChem CID139641868
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde
SMILESCCCCCCCCCCOc1ccc(-c2ncc(C=O)cn2)cc1
InChIInChI=1S/C21H28N2O2/c1-2-3-4-5-6-7-8-9-14-25-20-12-10-19(11-13-20)21-22-15-18(17-24)16-23-21/h10-13,15-17H,2-9,14H2,1H3
InChIKeyKGVORNWUPMBRLS-UHFFFAOYSA-N
XLogP5.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
4-icosoxybenzaldehyde
CID 23127488
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
ethanol;4-octadecoxybenzaldehyde
CID 158692714

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde (CID 139641868) is 2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde is CCCCCCCCCCOc1ccc(-c2ncc(C=O)cn2)cc1.
What is the InChIKey of 2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde?
The InChIKey is KGVORNWUPMBRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-2-3-4-5-6-7-8-9-14-25-20-12-10-19(11-13-20)21-22-15-18(17-24)16-23-21/h10-13,15-17H,2-9,14H2,1H3.
What are the key properties of 2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde?
2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde has a molecular weight of 340.47 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 139641868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).