4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one

C27H25FN4O4 — CID 74394760

IUPAC4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one
SMILESCOc1cc(C=C2OC(C)Cn3c2nc(=O)c(CO)c3-c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H25FN4O4/c1-16-12-31(15-29-16)22-9-4-18(10-23(22)35-3)11-24-26-30-27(34)21(14-33)25(32(26)13-17(2)36-24)19-5-7-20(28)8-6-19/h4-12,15,17,33H,13-14H2,1-3H3
InChIKeySKVJTOAFFTUWCQ-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.96
Rot. Bonds5

About 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one

4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one (PubChem CID 74394760) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one
PubChem CID74394760
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one
SMILESCOc1cc(C=C2OC(C)Cn3c2nc(=O)c(CO)c3-c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H25FN4O4/c1-16-12-31(15-29-16)22-9-4-18(10-23(22)35-3)11-24-26-30-27(34)21(14-33)25(32(26)13-17(2)36-24)19-5-7-20(28)8-6-19/h4-12,15,17,33H,13-14H2,1-3H3
InChIKeySKVJTOAFFTUWCQ-UHFFFAOYSA-N
XLogP3.96
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one?
The IUPAC name of 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one (CID 74394760) is 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one is COc1cc(C=C2OC(C)Cn3c2nc(=O)c(CO)c3-c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one?
The InChIKey is SKVJTOAFFTUWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-16-12-31(15-29-16)22-9-4-18(10-23(22)35-3)11-24-26-30-27(34)21(14-33)25(32(26)13-17(2)36-24)19-5-7-20(28)8-6-19/h4-12,15,17,33H,13-14H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one?
4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one has a molecular weight of 488.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one is sourced from PubChem (CID 74394760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).