4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde

C12H9ClFN3O2 — CID 87390172

IUPAC4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde
SMILESNc1ncnc(OCc2ccc(F)cc2Cl)c1C=O
InChIInChI=1S/C12H9ClFN3O2/c13-10-3-8(14)2-1-7(10)5-19-12-9(4-18)11(15)16-6-17-12/h1-4,6H,5H2,(H2,15,16,17)
InChIKeyUWVFUMVHMCLCBD-UHFFFAOYSA-N
MW281.67 g/mol
LogP2.24
Rot. Bonds4

About 4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde

4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde (PubChem CID 87390172) has the molecular formula C12H9ClFN3O2 and a molecular weight of 281.67 g/mol. Its IUPAC name is 4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde
PubChem CID87390172
Molecular FormulaC12H9ClFN3O2
Molecular Weight281.67 g/mol
Exact Mass281.04
IUPAC Name4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde
SMILESNc1ncnc(OCc2ccc(F)cc2Cl)c1C=O
InChIInChI=1S/C12H9ClFN3O2/c13-10-3-8(14)2-1-7(10)5-19-12-9(4-18)11(15)16-6-17-12/h1-4,6H,5H2,(H2,15,16,17)
InChIKeyUWVFUMVHMCLCBD-UHFFFAOYSA-N
XLogP2.24
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 52.24
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

2-[(2-chloro-4-fluorophenyl)methoxy]-3-fluorobenzaldehyde
CID 112611712
CID 89393220
CID 89393220
3-[(2-chloro-4-fluorophenyl)methoxy]-6-methylpyridine-2-carbaldehyde
CID 78929205
(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
CID 61323117
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
2-chloro-4-fluoro-1-[(4-methoxyphenoxy)methyl]benzene
CID 112788881
2-bromo-5-[(2-chloro-4-fluorophenyl)methoxy]pyridine
CID 103695197
3,5-dichloro-4-[(2-chloro-4-fluorophenyl)methoxy]-2,6-dimethylpyridine
CID 134064787
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 43622437
2-chloro-1-[(4-ethylphenoxy)methyl]-4-fluorobenzene
CID 60627358
[3-chloro-4-[(2-chloro-4-fluorophenoxy)methyl]phenyl]methanamine
CID 102663556
(2-chloro-4-fluorophenyl)methyl pyridine-2-carboxylate
CID 2214206

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde (CID 87390172) is 4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde is Nc1ncnc(OCc2ccc(F)cc2Cl)c1C=O.
What is the InChIKey of 4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde?
The InChIKey is UWVFUMVHMCLCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2/c13-10-3-8(14)2-1-7(10)5-19-12-9(4-18)11(15)16-6-17-12/h1-4,6H,5H2,(H2,15,16,17).
What are the key properties of 4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde?
4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde has a molecular weight of 281.67 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(2-chloro-4-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 87390172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).