N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C24H23FIN3O4 — CID 21070019

IUPACN-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1I)c(OCc1ccccc1)c2=O
InChIInChI=1S/C24H23FIN3O4/c1-24(2)23-28-19(21(30)27-13-16-8-9-17(25)12-18(16)26)20(22(31)29(23)10-11-33-24)32-14-15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3,(H,27,30)
InChIKeyYBWNONFXYWJEGX-UHFFFAOYSA-N
MW563.37 g/mol
LogP3.76
Rot. Bonds6

About N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 21070019) has the molecular formula C24H23FIN3O4 and a molecular weight of 563.37 g/mol. Its IUPAC name is N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID21070019
Molecular FormulaC24H23FIN3O4
Molecular Weight563.37 g/mol
Exact Mass563.07
IUPAC NameN-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1I)c(OCc1ccccc1)c2=O
InChIInChI=1S/C24H23FIN3O4/c1-24(2)23-28-19(21(30)27-13-16-8-9-17(25)12-18(16)26)20(22(31)29(23)10-11-33-24)32-14-15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3,(H,27,30)
InChIKeyYBWNONFXYWJEGX-UHFFFAOYSA-N
XLogP3.76
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 21070019) is N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1I)c(OCc1ccccc1)c2=O.
What is the InChIKey of N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is YBWNONFXYWJEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FIN3O4/c1-24(2)23-28-19(21(30)27-13-16-8-9-17(25)12-18(16)26)20(22(31)29(23)10-11-33-24)32-14-15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3,(H,27,30).
What are the key properties of N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 563.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-iodophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 21070019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).