N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide

C24H21ClF2N4O5 — CID 135897766

About N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135897766) has the molecular formula C24H21ClF2N4O5 and a molecular weight of 518.90 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide
• PubChem CID: 135897766
• Molecular Formula: C24H21ClF2N4O5
• Molecular Weight: 518.90 g/mol
• Exact Mass: 518.12
• IUPAC Name: N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide
• SMILES: N#CCC1COC(CCOc2c(F)ccc3nc(C(=O)NCc4ccc(F)c(Cl)c4)[nH]c(=O)c23)CO1
• InChI: InChI=1S/C24H21ClF2N4O5/c25-16-9-13(1-2-17(16)26)10-29-24(33)22-30-19-4-3-18(27)21(20(19)23(32)31-22)34-8-6-15-12-35-14(5-7-28)11-36-15/h1-4,9,14-15H,5-6,8,10-12H2,(H,29,33)(H,30,31,32)
• InChIKey: CLGUPFWUUBBPLJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 126.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.90
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide?

The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide (CID 135897766) is N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide.

What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide?

The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide is N#CCC1COC(CCOc2c(F)ccc3nc(C(=O)NCc4ccc(F)c(Cl)c4)[nH]c(=O)c23)CO1.

What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide?

The InChIKey is CLGUPFWUUBBPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O5/c25-16-9-13(1-2-17(16)26)10-29-24(33)22-30-19-4-3-18(27)21(20(19)23(32)31-22)34-8-6-15-12-35-14(5-7-28)11-36-15/h1-4,9,14-15H,5-6,8,10-12H2,(H,29,33)(H,30,31,32).

What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide?

N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 518.90 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135897766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).