2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde

C14H11ClFN3O — CID 138985087

IUPAC2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde
SMILESC=C(c1ccc(F)cc1)c1nc(Cl)nc(NC)c1C=O
InChIInChI=1S/C14H11ClFN3O/c1-8(9-3-5-10(16)6-4-9)12-11(7-20)13(17-2)19-14(15)18-12/h3-7H,1H2,2H3,(H,17,18,19)
InChIKeyBTIRUFNVGOZVCA-UHFFFAOYSA-N
MW291.71 g/mol
LogP3.18
Rot. Bonds4

About 2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde

2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde (PubChem CID 138985087) has the molecular formula C14H11ClFN3O and a molecular weight of 291.71 g/mol. Its IUPAC name is 2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde
PubChem CID138985087
Molecular FormulaC14H11ClFN3O
Molecular Weight291.71 g/mol
Exact Mass291.06
IUPAC Name2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde
SMILESC=C(c1ccc(F)cc1)c1nc(Cl)nc(NC)c1C=O
InChIInChI=1S/C14H11ClFN3O/c1-8(9-3-5-10(16)6-4-9)12-11(7-20)13(17-2)19-14(15)18-12/h3-7H,1H2,2H3,(H,17,18,19)
InChIKeyBTIRUFNVGOZVCA-UHFFFAOYSA-N
XLogP3.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde (CID 138985087) is 2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde is C=C(c1ccc(F)cc1)c1nc(Cl)nc(NC)c1C=O.
What is the InChIKey of 2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde?
The InChIKey is BTIRUFNVGOZVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O/c1-8(9-3-5-10(16)6-4-9)12-11(7-20)13(17-2)19-14(15)18-12/h3-7H,1H2,2H3,(H,17,18,19).
What are the key properties of 2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde?
2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde has a molecular weight of 291.71 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(4-fluorophenyl)ethenyl]-6-(methylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 138985087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).