2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C23H18ClF3N4 — CID 11503153

IUPAC2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(NCCc3ccccc3)nc(CCl)nc2c1
InChIInChI=1S/C23H18ClF3N4/c24-14-20-30-19-13-16(21-18(23(25,26)27)7-4-11-28-21)8-9-17(19)22(31-20)29-12-10-15-5-2-1-3-6-15/h1-9,11,13H,10,12,14H2,(H,29,30,31)
InChIKeyKVONYAGQOQFZGZ-UHFFFAOYSA-N
MW442.87 g/mol
LogP6.10
Rot. Bonds6

About 2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 11503153) has the molecular formula C23H18ClF3N4 and a molecular weight of 442.87 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID11503153
Molecular FormulaC23H18ClF3N4
Molecular Weight442.87 g/mol
Exact Mass442.12
IUPAC Name2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(NCCc3ccccc3)nc(CCl)nc2c1
InChIInChI=1S/C23H18ClF3N4/c24-14-20-30-19-13-16(21-18(23(25,26)27)7-4-11-28-21)8-9-17(19)22(31-20)29-12-10-15-5-2-1-3-6-15/h1-9,11,13H,10,12,14H2,(H,29,30,31)
InChIKeyKVONYAGQOQFZGZ-UHFFFAOYSA-N
XLogP6.10
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.87
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 11503153) is 2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1cccnc1-c1ccc2c(NCCc3ccccc3)nc(CCl)nc2c1.
What is the InChIKey of 2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is KVONYAGQOQFZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4/c24-14-20-30-19-13-16(21-18(23(25,26)27)7-4-11-28-21)8-9-17(19)22(31-20)29-12-10-15-5-2-1-3-6-15/h1-9,11,13H,10,12,14H2,(H,29,30,31).
What are the key properties of 2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 442.87 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 11503153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).