3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal

C23H21FN2O — CID 54526258

IUPAC3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal
SMILESCc1ccc(-c2nc(-c3ccc(F)cc3)c(C=CC=O)c(C(C)C)n2)cc1
InChIInChI=1S/C23H21FN2O/c1-15(2)21-20(5-4-14-27)22(17-10-12-19(24)13-11-17)26-23(25-21)18-8-6-16(3)7-9-18/h4-15H,1-3H3
InChIKeyYTHLJTLYXAUKJA-UHFFFAOYSA-N
MW360.43 g/mol
LogP5.59
Rot. Bonds5

About 3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal

3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal (PubChem CID 54526258) has the molecular formula C23H21FN2O and a molecular weight of 360.43 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal
PubChem CID54526258
Molecular FormulaC23H21FN2O
Molecular Weight360.43 g/mol
Exact Mass360.16
IUPAC Name3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal
SMILESCc1ccc(-c2nc(-c3ccc(F)cc3)c(C=CC=O)c(C(C)C)n2)cc1
InChIInChI=1S/C23H21FN2O/c1-15(2)21-20(5-4-14-27)22(17-10-12-19(24)13-11-17)26-23(25-21)18-8-6-16(3)7-9-18/h4-15H,1-3H3
InChIKeyYTHLJTLYXAUKJA-UHFFFAOYSA-N
XLogP5.59
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal
CID 15924228
1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 123707101
(E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal
CID 14513888
3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal
CID 54563451
2-chloro-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 141264247
(E)-3-[5-(4-fluorophenyl)-2-oxo-7-propan-2-yl-1,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]prop-2-enal
CID 15018295
ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 143766010
3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol
CID 54527578
(E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal
CID 88508239
3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
CID 173371968
3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
CID 173371963
5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridine-3-carbaldehyde
CID 21471309

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal?
The IUPAC name of 3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal (CID 54526258) is 3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal?
The canonical SMILES for 3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal is Cc1ccc(-c2nc(-c3ccc(F)cc3)c(C=CC=O)c(C(C)C)n2)cc1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal?
The InChIKey is YTHLJTLYXAUKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O/c1-15(2)21-20(5-4-14-27)22(17-10-12-19(24)13-11-17)26-23(25-21)18-8-6-16(3)7-9-18/h4-15H,1-3H3.
What are the key properties of 3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal?
3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal has a molecular weight of 360.43 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal is sourced from PubChem (CID 54526258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).