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

C26H24ClFN4O3 — CID 58458901

IUPAC2-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one
SMILESCC1(C)OCCn2c1nc(-c1nc(Cl)c(Cc3ccc(F)cc3)[nH]1)c(OCc1ccccc1)c2=O
InChIInChI=1S/C26H24ClFN4O3/c1-26(2)25-30-20(23-29-19(22(27)31-23)14-16-8-10-18(28)11-9-16)21(24(33)32(25)12-13-35-26)34-15-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,29,31)
InChIKeyNGJJCBCWSDCCLR-UHFFFAOYSA-N
MW494.95 g/mol
LogP4.86
Rot. Bonds6

About 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-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]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one (PubChem CID 58458901) has the molecular formula C26H24ClFN4O3 and a molecular weight of 494.95 g/mol. Its IUPAC name is 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-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]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one
PubChem CID58458901
Molecular FormulaC26H24ClFN4O3
Molecular Weight494.95 g/mol
Exact Mass494.15
IUPAC Name2-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one
SMILESCC1(C)OCCn2c1nc(-c1nc(Cl)c(Cc3ccc(F)cc3)[nH]1)c(OCc1ccccc1)c2=O
InChIInChI=1S/C26H24ClFN4O3/c1-26(2)25-30-20(23-29-19(22(27)31-23)14-16-8-10-18(28)11-9-16)21(24(33)32(25)12-13-35-26)34-15-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,29,31)
InChIKeyNGJJCBCWSDCCLR-UHFFFAOYSA-N
XLogP4.86
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-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]-1H-imidazol-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]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one (CID 58458901) is 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-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]-1H-imidazol-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]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one is CC1(C)OCCn2c1nc(-c1nc(Cl)c(Cc3ccc(F)cc3)[nH]1)c(OCc1ccccc1)c2=O.
What is the InChIKey of 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one?
The InChIKey is NGJJCBCWSDCCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O3/c1-26(2)25-30-20(23-29-19(22(27)31-23)14-16-8-10-18(28)11-9-16)21(24(33)32(25)12-13-35-26)34-15-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,29,31).
What are the key properties of 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-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]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one has a molecular weight of 494.95 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 58458901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).