2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one

C27H26ClFN4O3 — CID 58458924

IUPAC2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one
SMILESCn1c(-c2nc3n(c(=O)c2OCc2ccccc2)CCOC3(C)C)nc(Cl)c1Cc1ccc(F)cc1
InChIInChI=1S/C27H26ClFN4O3/c1-27(2)26-30-21(24-31-23(28)20(32(24)3)15-17-9-11-19(29)12-10-17)22(25(34)33(26)13-14-36-27)35-16-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3
InChIKeyZPLLMSNINLYJAD-UHFFFAOYSA-N
MW508.98 g/mol
LogP4.87
Rot. Bonds6

About 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one

2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one (PubChem CID 58458924) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one
PubChem CID58458924
Molecular FormulaC27H26ClFN4O3
Molecular Weight508.98 g/mol
Exact Mass508.17
IUPAC Name2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one
SMILESCn1c(-c2nc3n(c(=O)c2OCc2ccccc2)CCOC3(C)C)nc(Cl)c1Cc1ccc(F)cc1
InChIInChI=1S/C27H26ClFN4O3/c1-27(2)26-30-21(24-31-23(28)20(32(24)3)15-17-9-11-19(29)12-10-17)22(25(34)33(26)13-14-36-27)35-16-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3
InChIKeyZPLLMSNINLYJAD-UHFFFAOYSA-N
XLogP4.87
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one?
The IUPAC name of 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one (CID 58458924) is 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one is Cn1c(-c2nc3n(c(=O)c2OCc2ccccc2)CCOC3(C)C)nc(Cl)c1Cc1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one?
The InChIKey is ZPLLMSNINLYJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-27(2)26-30-21(24-31-23(28)20(32(24)3)15-17-9-11-19(29)12-10-17)22(25(34)33(26)13-14-36-27)35-16-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3.
What are the key properties of 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one?
2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one has a molecular weight of 508.98 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 58458924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).