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

C24H24FN3O5 — CID 21070018

IUPACN-[(4-fluoro-2-hydroxyphenyl)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)cc1O)c(OCc1ccccc1)c2=O
InChIInChI=1S/C24H24FN3O5/c1-24(2)23-27-19(21(30)26-13-16-8-9-17(25)12-18(16)29)20(22(31)28(23)10-11-33-24)32-14-15-6-4-3-5-7-15/h3-9,12,29H,10-11,13-14H2,1-2H3,(H,26,30)
InChIKeyGOJJVATVRPTNGL-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.86
Rot. Bonds6

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

N-[(4-fluoro-2-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 21070018) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[(4-fluoro-2-hydroxyphenyl)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-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID21070018
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC NameN-[(4-fluoro-2-hydroxyphenyl)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)cc1O)c(OCc1ccccc1)c2=O
InChIInChI=1S/C24H24FN3O5/c1-24(2)23-27-19(21(30)26-13-16-8-9-17(25)12-18(16)29)20(22(31)28(23)10-11-33-24)32-14-15-6-4-3-5-7-15/h3-9,12,29H,10-11,13-14H2,1-2H3,(H,26,30)
InChIKeyGOJJVATVRPTNGL-UHFFFAOYSA-N
XLogP2.86
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-hydroxyphenyl)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-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 21070018) is N-[(4-fluoro-2-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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)cc1O)c(OCc1ccccc1)c2=O.
What is the InChIKey of N-[(4-fluoro-2-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is GOJJVATVRPTNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5/c1-24(2)23-27-19(21(30)26-13-16-8-9-17(25)12-18(16)29)20(22(31)28(23)10-11-33-24)32-14-15-6-4-3-5-7-15/h3-9,12,29H,10-11,13-14H2,1-2H3,(H,26,30).
What are the key properties of N-[(4-fluoro-2-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
N-[(4-fluoro-2-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-hydroxyphenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 21070018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).