2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C20H18BrFN4O2 — CID 42897706

IUPAC2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1ccc(F)cc1Br)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C20H18BrFN4O2/c21-17-11-14(22)4-5-16(17)20(28)25-9-7-24(8-10-25)13-15-12-19(27)26-6-2-1-3-18(26)23-15/h1-6,11-12H,7-10,13H2
InChIKeyRQWCPXYHTRAMAX-UHFFFAOYSA-N
MW445.29 g/mol
LogP2.55
Rot. Bonds3

About 2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 42897706) has the molecular formula C20H18BrFN4O2 and a molecular weight of 445.29 g/mol. Its IUPAC name is 2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID42897706
Molecular FormulaC20H18BrFN4O2
Molecular Weight445.29 g/mol
Exact Mass444.06
IUPAC Name2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1ccc(F)cc1Br)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C20H18BrFN4O2/c21-17-11-14(22)4-5-16(17)20(28)25-9-7-24(8-10-25)13-15-12-19(27)26-6-2-1-3-18(26)23-15/h1-6,11-12H,7-10,13H2
InChIKeyRQWCPXYHTRAMAX-UHFFFAOYSA-N
XLogP2.55
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 42897706) is 2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1ccc(F)cc1Br)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1.
What is the InChIKey of 2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RQWCPXYHTRAMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O2/c21-17-11-14(22)4-5-16(17)20(28)25-9-7-24(8-10-25)13-15-12-19(27)26-6-2-1-3-18(26)23-15/h1-6,11-12H,7-10,13H2.
What are the key properties of 2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 445.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42897706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).