9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

C29H25BrFN5O3 — CID 58147998

IUPAC9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(OCc2ccccc2)c(-c2ncc(Cc3ccc(F)cc3)[nH]2)nc2c(Br)cc(N3CCOCC3)cn12
InChIInChI=1S/C29H25BrFN5O3/c30-24-15-23(35-10-12-38-13-11-35)17-36-28(24)34-25(26(29(36)37)39-18-20-4-2-1-3-5-20)27-32-16-22(33-27)14-19-6-8-21(31)9-7-19/h1-9,15-17H,10-14,18H2,(H,32,33)
InChIKeyXWUIRCJFJLVZGT-UHFFFAOYSA-N
MW590.45 g/mol
LogP4.99
Rot. Bonds7

About 9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 58147998) has the molecular formula C29H25BrFN5O3 and a molecular weight of 590.45 g/mol. Its IUPAC name is 9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
PubChem CID58147998
Molecular FormulaC29H25BrFN5O3
Molecular Weight590.45 g/mol
Exact Mass589.11
IUPAC Name9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(OCc2ccccc2)c(-c2ncc(Cc3ccc(F)cc3)[nH]2)nc2c(Br)cc(N3CCOCC3)cn12
InChIInChI=1S/C29H25BrFN5O3/c30-24-15-23(35-10-12-38-13-11-35)17-36-28(24)34-25(26(29(36)37)39-18-20-4-2-1-3-5-20)27-32-16-22(33-27)14-19-6-8-21(31)9-7-19/h1-9,15-17H,10-14,18H2,(H,32,33)
InChIKeyXWUIRCJFJLVZGT-UHFFFAOYSA-N
XLogP4.99
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (CID 58147998) is 9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is O=c1c(OCc2ccccc2)c(-c2ncc(Cc3ccc(F)cc3)[nH]2)nc2c(Br)cc(N3CCOCC3)cn12.
What is the InChIKey of 9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XWUIRCJFJLVZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrFN5O3/c30-24-15-23(35-10-12-38-13-11-35)17-36-28(24)34-25(26(29(36)37)39-18-20-4-2-1-3-5-20)27-32-16-22(33-27)14-19-6-8-21(31)9-7-19/h1-9,15-17H,10-14,18H2,(H,32,33).
What are the key properties of 9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 590.45 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 58147998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).