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

C31H31FN3O7P — CID 21069939

IUPAC[2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]-phenylmethoxyphosphinic acid
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1P(=O)(O)OCc1ccccc1)c(OCc1ccccc1)c2=O
InChIInChI=1S/C31H31FN3O7P/c1-31(2)30-34-26(27(29(37)35(30)15-16-41-31)40-19-21-9-5-3-6-10-21)28(36)33-18-23-13-14-24(32)17-25(23)43(38,39)42-20-22-11-7-4-8-12-22/h3-14,17H,15-16,18-20H2,1-2H3,(H,33,36)(H,38,39)
InChIKeyLRXLLZYLECOCDQ-UHFFFAOYSA-N
MW607.58 g/mol
LogP4.18
Rot. Bonds10

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

[2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]-phenylmethoxyphosphinic acid (PubChem CID 21069939) has the molecular formula C31H31FN3O7P and a molecular weight of 607.58 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]-phenylmethoxyphosphinic 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]-phenylmethoxyphosphinic acid
PubChem CID21069939
Molecular FormulaC31H31FN3O7P
Molecular Weight607.58 g/mol
Exact Mass607.19
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]-phenylmethoxyphosphinic acid
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1P(=O)(O)OCc1ccccc1)c(OCc1ccccc1)c2=O
InChIInChI=1S/C31H31FN3O7P/c1-31(2)30-34-26(27(29(37)35(30)15-16-41-31)40-19-21-9-5-3-6-10-21)28(36)33-18-23-13-14-24(32)17-25(23)43(38,39)42-20-22-11-7-4-8-12-22/h3-14,17H,15-16,18-20H2,1-2H3,(H,33,36)(H,38,39)
InChIKeyLRXLLZYLECOCDQ-UHFFFAOYSA-N
XLogP4.18
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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]-phenylmethoxyphosphinic 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]-phenylmethoxyphosphinic acid (CID 21069939) is [2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]-phenylmethoxyphosphinic 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]-phenylmethoxyphosphinic 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]-phenylmethoxyphosphinic acid is CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1P(=O)(O)OCc1ccccc1)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]-phenylmethoxyphosphinic acid?
The InChIKey is LRXLLZYLECOCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN3O7P/c1-31(2)30-34-26(27(29(37)35(30)15-16-41-31)40-19-21-9-5-3-6-10-21)28(36)33-18-23-13-14-24(32)17-25(23)43(38,39)42-20-22-11-7-4-8-12-22/h3-14,17H,15-16,18-20H2,1-2H3,(H,33,36)(H,38,39).
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]-phenylmethoxyphosphinic acid?
[2-[[(9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]-phenylmethoxyphosphinic acid has a molecular weight of 607.58 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-phenylmethoxyphosphinic acid is sourced from PubChem (CID 21069939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).