2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde

C18H15N3O2 — CID 158811665

IUPAC2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde
SMILESCOc1ccccc1-c1cc(Nc2ccccc2C=O)ncn1
InChIInChI=1S/C18H15N3O2/c1-23-17-9-5-3-7-14(17)16-10-18(20-12-19-16)21-15-8-4-2-6-13(15)11-22/h2-12H,1H3,(H,19,20,21)
InChIKeyIUTPDROIOLCRBP-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.71
Rot. Bonds5

About 2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde

2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde (PubChem CID 158811665) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde.

Molecular Properties

Compound Name2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde
PubChem CID158811665
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde
SMILESCOc1ccccc1-c1cc(Nc2ccccc2C=O)ncn1
InChIInChI=1S/C18H15N3O2/c1-23-17-9-5-3-7-14(17)16-10-18(20-12-19-16)21-15-8-4-2-6-13(15)11-22/h2-12H,1H3,(H,19,20,21)
InChIKeyIUTPDROIOLCRBP-UHFFFAOYSA-N
XLogP3.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate
CID 68915808
N-butyl-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 69178153
4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine
CID 68910908
3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine
CID 90656365
[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate
CID 174930706
[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
CID 73335147
N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 68913394
3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 68911475
methyl 2-ethoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoate
CID 144580770
N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-1H-indazol-5-amine
CID 68913809
6-fluoro-N-(2-methoxyphenyl)pyrimidin-4-amine
CID 115416307
1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide
CID 58550533

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde?
The IUPAC name of 2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde (CID 158811665) is 2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde.
What is the SMILES notation for 2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde?
The canonical SMILES for 2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde is COc1ccccc1-c1cc(Nc2ccccc2C=O)ncn1.
What is the InChIKey of 2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde?
The InChIKey is IUTPDROIOLCRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-23-17-9-5-3-7-14(17)16-10-18(20-12-19-16)21-15-8-4-2-6-13(15)11-22/h2-12H,1H3,(H,19,20,21).
What are the key properties of 2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde?
2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde has a molecular weight of 305.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde is sourced from PubChem (CID 158811665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).