[2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid

C24H25FN3O7P — CID 21069802

IUPAC[2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1P(=O)(O)O)c(OCc1ccccc1)c2=O
InChIInChI=1S/C24H25FN3O7P/c1-24(2)23-27-19(21(29)26-13-16-8-9-17(25)12-18(16)36(31,32)33)20(22(30)28(23)10-11-35-24)34-14-15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3,(H,26,29)(H2,31,32,33)
InChIKeyUCPYENVEXOSPFE-UHFFFAOYSA-N
MW517.45 g/mol
LogP1.96
Rot. Bonds7

About [2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid

[2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid (PubChem CID 21069802) has the molecular formula C24H25FN3O7P and a molecular weight of 517.45 g/mol. Its IUPAC name is [2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid
PubChem CID21069802
Molecular FormulaC24H25FN3O7P
Molecular Weight517.45 g/mol
Exact Mass517.14
IUPAC Name[2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1P(=O)(O)O)c(OCc1ccccc1)c2=O
InChIInChI=1S/C24H25FN3O7P/c1-24(2)23-27-19(21(29)26-13-16-8-9-17(25)12-18(16)36(31,32)33)20(22(30)28(23)10-11-35-24)34-14-15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3,(H,26,29)(H2,31,32,33)
InChIKeyUCPYENVEXOSPFE-UHFFFAOYSA-N
XLogP1.96
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid?
The IUPAC name of [2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid (CID 21069802) is [2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid.
What is the SMILES notation for [2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid?
The canonical SMILES for [2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid is CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1P(=O)(O)O)c(OCc1ccccc1)c2=O.
What is the InChIKey of [2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid?
The InChIKey is UCPYENVEXOSPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN3O7P/c1-24(2)23-27-19(21(29)26-13-16-8-9-17(25)12-18(16)36(31,32)33)20(22(30)28(23)10-11-35-24)34-14-15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3,(H,26,29)(H2,31,32,33).
What are the key properties of [2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid?
[2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid has a molecular weight of 517.45 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid is sourced from PubChem (CID 21069802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).