N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

C26H28FN5O5 — CID 71593519

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 71593519) has the molecular formula C26H28FN5O5 and a molecular weight of 509.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
• PubChem CID: 71593519
• Molecular Formula: C26H28FN5O5
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.21
• IUPAC Name: N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
• SMILES: CCC(C(=O)C(=O)N1CCN(C)CC1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
• InChI: InChI=1S/C26H28FN5O5/c1-3-18(21(33)25(36)31-13-11-30(2)12-14-31)19-5-4-10-32-23(19)29-20(22(34)26(32)37)24(35)28-15-16-6-8-17(27)9-7-16/h4-10,18,34H,3,11-15H2,1-2H3,(H,28,35)
• InChIKey: WEFGZAOWTDUAMW-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 124.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide (CID 71593519) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide is CCC(C(=O)C(=O)N1CCN(C)CC1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?

The InChIKey is WEFGZAOWTDUAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O5/c1-3-18(21(33)25(36)31-13-11-30(2)12-14-31)19-5-4-10-32-23(19)29-20(22(34)26(32)37)24(35)28-15-16-6-8-17(27)9-7-16/h4-10,18,34H,3,11-15H2,1-2H3,(H,28,35).

What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[1-(4-methylpiperazin-1-yl)-1,2-dioxopentan-3-yl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 71593519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).