9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide

C29H26BrFN4O5 — CID 66953351

IUPAC9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(CNC(=O)c1nc2c(Br)cc(N3CCOCC3)cn2c(=O)c1OCc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C29H26BrFN4O5/c30-24-15-22(34-10-12-39-13-11-34)17-35-27(24)33-25(26(29(35)38)40-18-20-4-2-1-3-5-20)28(37)32-16-23(36)14-19-6-8-21(31)9-7-19/h1-9,15,17H,10-14,16,18H2,(H,32,37)
InChIKeyUZRJBQROQCUHQP-UHFFFAOYSA-N
MW609.45 g/mol
LogP3.55
Rot. Bonds9

About 9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide

9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 66953351) has the molecular formula C29H26BrFN4O5 and a molecular weight of 609.45 g/mol. Its IUPAC name is 9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID66953351
Molecular FormulaC29H26BrFN4O5
Molecular Weight609.45 g/mol
Exact Mass608.11
IUPAC Name9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(CNC(=O)c1nc2c(Br)cc(N3CCOCC3)cn2c(=O)c1OCc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C29H26BrFN4O5/c30-24-15-22(34-10-12-39-13-11-34)17-35-27(24)33-25(26(29(35)38)40-18-20-4-2-1-3-5-20)28(37)32-16-23(36)14-19-6-8-21(31)9-7-19/h1-9,15,17H,10-14,16,18H2,(H,32,37)
InChIKeyUZRJBQROQCUHQP-UHFFFAOYSA-N
XLogP3.55
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-butoxy-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 70794623
N-[3-(4-fluorophenyl)-2-oxopropyl]-3-methyl-7-morpholin-4-yl-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxamide
CID 91608275
7-morpholin-4-yl-4-oxo-9-(2-oxo-1,3-oxazolidin-3-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid
CID 71029082
methyl 7-morpholin-4-yl-4-oxo-9-(2-oxopiperazin-1-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylate
CID 66669151
methyl 7-morpholin-4-yl-4-oxo-9-(2-oxo-1,3-oxazolidin-3-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylate
CID 58148020
2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide
CID 59346698
7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-9-(2-hydroxy-1,3-oxazolidin-3-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
CID 123700929
9-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 54729447
7-bromo-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
CID 59392913
N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
CID 123464185
9-(4-tert-butyl-2-oxopiperazin-1-yl)-7-(dimethylamino)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
CID 123833250
N-[4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide
CID 123397376

Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of 9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide (CID 66953351) is 9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for 9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide is O=C(CNC(=O)c1nc2c(Br)cc(N3CCOCC3)cn2c(=O)c1OCc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of 9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is UZRJBQROQCUHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrFN4O5/c30-24-15-22(34-10-12-39-13-11-34)17-35-27(24)33-25(26(29(35)38)40-18-20-4-2-1-3-5-20)28(37)32-16-23(36)14-19-6-8-21(31)9-7-19/h1-9,15,17H,10-14,16,18H2,(H,32,37).
What are the key properties of 9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 609.45 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 66953351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).