4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline

C24H19ClF3N3O — CID 22030428

IUPAC4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline
SMILESFC(F)(F)c1cccnc1-c1ccc2c(Cl)nc(CCCOCc3ccccc3)nc2c1
InChIInChI=1S/C24H19ClF3N3O/c25-23-18-11-10-17(22-19(24(26,27)28)8-4-12-29-22)14-20(18)30-21(31-23)9-5-13-32-15-16-6-2-1-3-7-16/h1-4,6-8,10-12,14H,5,9,13,15H2
InChIKeyFDSYLTRLKDOFLI-UHFFFAOYSA-N
MW457.88 g/mol
LogP6.51
Rot. Bonds7

About 4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline

4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline (PubChem CID 22030428) has the molecular formula C24H19ClF3N3O and a molecular weight of 457.88 g/mol. Its IUPAC name is 4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline.

Molecular Properties

Compound Name4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline
PubChem CID22030428
Molecular FormulaC24H19ClF3N3O
Molecular Weight457.88 g/mol
Exact Mass457.12
IUPAC Name4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline
SMILESFC(F)(F)c1cccnc1-c1ccc2c(Cl)nc(CCCOCc3ccccc3)nc2c1
InChIInChI=1S/C24H19ClF3N3O/c25-23-18-11-10-17(22-19(24(26,27)28)8-4-12-29-22)14-20(18)30-21(31-23)9-5-13-32-15-16-6-2-1-3-7-16/h1-4,6-8,10-12,14H,5,9,13,15H2
InChIKeyFDSYLTRLKDOFLI-UHFFFAOYSA-N
XLogP6.51
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline?
The IUPAC name of 4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline (CID 22030428) is 4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline.
What is the SMILES notation for 4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline?
The canonical SMILES for 4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline is FC(F)(F)c1cccnc1-c1ccc2c(Cl)nc(CCCOCc3ccccc3)nc2c1.
What is the InChIKey of 4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline?
The InChIKey is FDSYLTRLKDOFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O/c25-23-18-11-10-17(22-19(24(26,27)28)8-4-12-29-22)14-20(18)30-21(31-23)9-5-13-32-15-16-6-2-1-3-7-16/h1-4,6-8,10-12,14H,5,9,13,15H2.
What are the key properties of 4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline?
4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline has a molecular weight of 457.88 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline is sourced from PubChem (CID 22030428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).