2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile

C18H13F3N4O — CID 90237660

IUPAC2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
SMILESN#Cc1cccc2nc(CCN)n(-c3cc(F)cc(C(F)F)c3)c(=O)c12
InChIInChI=1S/C18H13F3N4O/c19-12-6-11(17(20)21)7-13(8-12)25-15(4-5-22)24-14-3-1-2-10(9-23)16(14)18(25)26/h1-3,6-8,17H,4-5,22H2
InChIKeyBTNUTPYLLDOWDA-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.84
Rot. Bonds4

About 2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile

2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile (PubChem CID 90237660) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile.

Molecular Properties

Compound Name2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
PubChem CID90237660
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Name2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
SMILESN#Cc1cccc2nc(CCN)n(-c3cc(F)cc(C(F)F)c3)c(=O)c12
InChIInChI=1S/C18H13F3N4O/c19-12-6-11(17(20)21)7-13(8-12)25-15(4-5-22)24-14-3-1-2-10(9-23)16(14)18(25)26/h1-3,6-8,17H,4-5,22H2
InChIKeyBTNUTPYLLDOWDA-UHFFFAOYSA-N
XLogP2.84
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile?
The IUPAC name of 2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile (CID 90237660) is 2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile.
What is the SMILES notation for 2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile?
The canonical SMILES for 2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile is N#Cc1cccc2nc(CCN)n(-c3cc(F)cc(C(F)F)c3)c(=O)c12.
What is the InChIKey of 2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile?
The InChIKey is BTNUTPYLLDOWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O/c19-12-6-11(17(20)21)7-13(8-12)25-15(4-5-22)24-14-3-1-2-10(9-23)16(14)18(25)26/h1-3,6-8,17H,4-5,22H2.
What are the key properties of 2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile?
2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile has a molecular weight of 358.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile is sourced from PubChem (CID 90237660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).