5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide

C22H24ClFN6O3 — CID 168957145

About 5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide

5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide (PubChem CID 168957145) has the molecular formula C22H24ClFN6O3 and a molecular weight of 474.92 g/mol. Its IUPAC name is 5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
• PubChem CID: 168957145
• Molecular Formula: C22H24ClFN6O3
• Molecular Weight: 474.92 g/mol
• Exact Mass: 474.16
• IUPAC Name: 5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
• SMILES: CCn1c(=O)[nH]c2c(F)c(CN3CCN(c4ccc(C(N)=O)nc4C)CC3)cc(Cl)c2c1=O
• InChI: InChI=1S/C22H24ClFN6O3/c1-3-30-21(32)17-14(23)10-13(18(24)19(17)27-22(30)33)11-28-6-8-29(9-7-28)16-5-4-15(20(25)31)26-12(16)2/h4-5,10H,3,6-9,11H2,1-2H3,(H2,25,31)(H,27,33)
• InChIKey: MNQRFTWYAXMFGL-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 117.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.92
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide?

The IUPAC name of 5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide (CID 168957145) is 5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide is CCn1c(=O)[nH]c2c(F)c(CN3CCN(c4ccc(C(N)=O)nc4C)CC3)cc(Cl)c2c1=O.

What is the InChIKey of 5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide?

The InChIKey is MNQRFTWYAXMFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O3/c1-3-30-21(32)17-14(23)10-13(18(24)19(17)27-22(30)33)11-28-6-8-29(9-7-28)16-5-4-15(20(25)31)26-12(16)2/h4-5,10H,3,6-9,11H2,1-2H3,(H2,25,31)(H,27,33).

What are the key properties of 5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide?

5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 474.92 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5-chloro-3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 168957145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).