methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate

C18H15FN4O3 — CID 122444998

IUPACmethyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(=O)c1nc(N)nc2c(F)cccc12
InChIInChI=1S/C18H15FN4O3/c1-26-17(25)11-6-3-2-5-10(11)9-21-16(24)15-12-7-4-8-13(19)14(12)22-18(20)23-15/h2-8H,9H2,1H3,(H,21,24)(H2,20,22,23)
InChIKeyXVIDLOZKQDGUPG-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.07
Rot. Bonds4

About methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate

methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate (PubChem CID 122444998) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate
PubChem CID122444998
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Namemethyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(=O)c1nc(N)nc2c(F)cccc12
InChIInChI=1S/C18H15FN4O3/c1-26-17(25)11-6-3-2-5-10(11)9-21-16(24)15-12-7-4-8-13(19)14(12)22-18(20)23-15/h2-8H,9H2,1H3,(H,21,24)(H2,20,22,23)
InChIKeyXVIDLOZKQDGUPG-UHFFFAOYSA-N
XLogP2.07
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate (CID 122444998) is methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate is COC(=O)c1ccccc1CNC(=O)c1nc(N)nc2c(F)cccc12.
What is the InChIKey of methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate?
The InChIKey is XVIDLOZKQDGUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-26-17(25)11-6-3-2-5-10(11)9-21-16(24)15-12-7-4-8-13(19)14(12)22-18(20)23-15/h2-8H,9H2,1H3,(H,21,24)(H2,20,22,23).
What are the key properties of methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate?
methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate has a molecular weight of 354.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 122444998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).