4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde

C20H24F3N3O2 — CID 91520278

IUPAC4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde
SMILESCCCCCCc1nc(Nc2cc(C)c(C=O)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N3O2/c1-4-5-6-7-8-16-15(20(21,22)23)11-24-19(25-16)26-17-9-13(2)14(12-27)10-18(17)28-3/h9-12H,4-8H2,1-3H3,(H,24,25,26)
InChIKeyGYUZFPPOIPBXRK-UHFFFAOYSA-N
MW395.43 g/mol
LogP5.49
Rot. Bonds9

About 4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde

4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde (PubChem CID 91520278) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde
PubChem CID91520278
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde
SMILESCCCCCCc1nc(Nc2cc(C)c(C=O)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N3O2/c1-4-5-6-7-8-16-15(20(21,22)23)11-24-19(25-16)26-17-9-13(2)14(12-27)10-18(17)28-3/h9-12H,4-8H2,1-3H3,(H,24,25,26)
InChIKeyGYUZFPPOIPBXRK-UHFFFAOYSA-N
XLogP5.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde?
The IUPAC name of 4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde (CID 91520278) is 4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde.
What is the SMILES notation for 4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde?
The canonical SMILES for 4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde is CCCCCCc1nc(Nc2cc(C)c(C=O)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde?
The InChIKey is GYUZFPPOIPBXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-4-5-6-7-8-16-15(20(21,22)23)11-24-19(25-16)26-17-9-13(2)14(12-27)10-18(17)28-3/h9-12H,4-8H2,1-3H3,(H,24,25,26).
What are the key properties of 4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde?
4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde has a molecular weight of 395.43 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hexyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylbenzaldehyde is sourced from PubChem (CID 91520278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).