[2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

C31H33FN6O5 — CID 22255320

IUPAC[2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(CNc2nccc(-c3[nH]c(C4OCC(C)(C(=O)N5CCOCC5)CO4)nc3-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C31H33FN6O5/c1-31(29(39)38-13-15-41-16-14-38)18-42-28(43-19-31)27-36-25(21-5-7-22(32)8-6-21)26(37-27)24-11-12-33-30(35-24)34-17-20-3-9-23(40-2)10-4-20/h3-12,28H,13-19H2,1-2H3,(H,36,37)(H,33,34,35)
InChIKeyUIYGBMWBMUIWNH-UHFFFAOYSA-N
MW588.64 g/mol
LogP4.20
Rot. Bonds8

About [2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

[2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (PubChem CID 22255320) has the molecular formula C31H33FN6O5 and a molecular weight of 588.64 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
PubChem CID22255320
Molecular FormulaC31H33FN6O5
Molecular Weight588.64 g/mol
Exact Mass588.25
IUPAC Name[2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(CNc2nccc(-c3[nH]c(C4OCC(C)(C(=O)N5CCOCC5)CO4)nc3-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C31H33FN6O5/c1-31(29(39)38-13-15-41-16-14-38)18-42-28(43-19-31)27-36-25(21-5-7-22(32)8-6-21)26(37-27)24-11-12-33-30(35-24)34-17-20-3-9-23(40-2)10-4-20/h3-12,28H,13-19H2,1-2H3,(H,36,37)(H,33,34,35)
InChIKeyUIYGBMWBMUIWNH-UHFFFAOYSA-N
XLogP4.20
TPSA123.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (CID 22255320) is [2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is COc1ccc(CNc2nccc(-c3[nH]c(C4OCC(C)(C(=O)N5CCOCC5)CO4)nc3-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of [2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The InChIKey is UIYGBMWBMUIWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O5/c1-31(29(39)38-13-15-41-16-14-38)18-42-28(43-19-31)27-36-25(21-5-7-22(32)8-6-21)26(37-27)24-11-12-33-30(35-24)34-17-20-3-9-23(40-2)10-4-20/h3-12,28H,13-19H2,1-2H3,(H,36,37)(H,33,34,35).
What are the key properties of [2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
[2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone has a molecular weight of 588.64 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 22255320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).