ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate

C18H16FN3O2 — CID 5163732

IUPACethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccccc2F)c2ccccc2n1
InChIInChI=1S/C18H16FN3O2/c1-2-24-18(23)17-21-15-10-6-4-8-13(15)16(22-17)20-11-12-7-3-5-9-14(12)19/h3-10H,2,11H2,1H3,(H,20,21,22)
InChIKeyYCSZVKRHUNHKIL-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.56
Rot. Bonds5

About ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate

ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate (PubChem CID 5163732) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate
PubChem CID5163732
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Nameethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccccc2F)c2ccccc2n1
InChIInChI=1S/C18H16FN3O2/c1-2-24-18(23)17-21-15-10-6-4-8-13(15)16(22-17)20-11-12-7-3-5-9-14(12)19/h3-10H,2,11H2,1H3,(H,20,21,22)
InChIKeyYCSZVKRHUNHKIL-UHFFFAOYSA-N
XLogP3.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate (CID 5163732) is ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate is CCOC(=O)c1nc(NCc2ccccc2F)c2ccccc2n1.
What is the InChIKey of ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate?
The InChIKey is YCSZVKRHUNHKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-2-24-18(23)17-21-15-10-6-4-8-13(15)16(22-17)20-11-12-7-3-5-9-14(12)19/h3-10H,2,11H2,1H3,(H,20,21,22).
What are the key properties of ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate?
ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate has a molecular weight of 325.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-fluorophenyl)methylamino]quinazoline-2-carboxylate is sourced from PubChem (CID 5163732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).