2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde

C13H12N2O2 — CID 82288198

IUPAC2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde
SMILESCOc1cccc(-c2ncc(C=O)c(C)n2)c1
InChIInChI=1S/C13H12N2O2/c1-9-11(8-16)7-14-13(15-9)10-4-3-5-12(6-10)17-2/h3-8H,1-2H3
InChIKeyBUHVQMIDSOUOTI-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.27
Rot. Bonds3

About 2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde

2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde (PubChem CID 82288198) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde
PubChem CID82288198
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde
SMILESCOc1cccc(-c2ncc(C=O)c(C)n2)c1
InChIInChI=1S/C13H12N2O2/c1-9-11(8-16)7-14-13(15-9)10-4-3-5-12(6-10)17-2/h3-8H,1-2H3
InChIKeyBUHVQMIDSOUOTI-UHFFFAOYSA-N
XLogP2.27
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-5-methylpyrimidine
CID 121432653
2-(3-methoxyphenyl)-N-methylpyrimidin-5-amine
CID 83886658
methyl 4-chloro-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 82169042
ethyl 2-(3-methoxyphenyl)quinazoline-6-carboxylate
CID 139986038
5-(3-methoxyphenyl)-1-methylpyrazole-4-carbaldehyde
CID 83821629
4-amino-2-(3-methoxyphenyl)-N-methylpyrimidine-5-carboxamide
CID 83567298
2-[4-methoxy-2-(3-methoxyphenyl)pyrimidin-5-yl]acetic acid
CID 117225486
2-(3-methoxyphenyl)-N-methylpyrimidin-4-amine
CID 62191311
2-(3-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 62009055
3-(3-methoxyphenyl)-1,2-oxazole-4-carbaldehyde
CID 82362919
3,5-difluoro-2-(3-methoxyphenyl)benzaldehyde
CID 170457664
4-(difluoromethyl)-2-(3-methoxyphenyl)pyrimidine-5-carboxylic acid
CID 62891615

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde (CID 82288198) is 2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde is COc1cccc(-c2ncc(C=O)c(C)n2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde?
The InChIKey is BUHVQMIDSOUOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-11(8-16)7-14-13(15-9)10-4-3-5-12(6-10)17-2/h3-8H,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde?
2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde has a molecular weight of 228.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-4-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 82288198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).