2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one

C17H22FN3O4 — CID 145089207

IUPAC2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
SMILESCOCCOc1ccc(F)c(C23COCCC2C(=O)N(C)C(N)=N3)c1
InChIInChI=1S/C17H22FN3O4/c1-21-15(22)12-5-6-24-10-17(12,20-16(21)19)13-9-11(3-4-14(13)18)25-8-7-23-2/h3-4,9,12H,5-8,10H2,1-2H3,(H2,19,20)
InChIKeyWLYOVOVQBVWXGH-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.87
Rot. Bonds5

About 2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one

2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one (PubChem CID 145089207) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
PubChem CID145089207
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
SMILESCOCCOc1ccc(F)c(C23COCCC2C(=O)N(C)C(N)=N3)c1
InChIInChI=1S/C17H22FN3O4/c1-21-15(22)12-5-6-24-10-17(12,20-16(21)19)13-9-11(3-4-14(13)18)25-8-7-23-2/h3-4,9,12H,5-8,10H2,1-2H3,(H2,19,20)
InChIKeyWLYOVOVQBVWXGH-UHFFFAOYSA-N
XLogP0.87
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 155001024
2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 145089241
(4aR,8aS)-2-amino-8a-[2-fluoro-5-[(4-methoxy-2-pyridinyl)oxy]phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 155001039
2-amino-8a-(2-fluoro-5-pyrazin-2-yloxyphenyl)-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane
CID 145089203
2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile
CID 145089223
2-amino-8a-[2-fluoro-5-[[2-(1,2,4-triazol-1-yl)-4-pyridinyl]oxy]phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane
CID 145089182
N-[3-(2-amino-3-methyl-4-oxo-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl)-4-fluorophenyl]-5-cyanopyrazine-2-carboxamide
CID 163828941
(4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine
CID 145089175
2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine
CID 145089253
2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine
CID 145089238
(8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one
CID 145089153
N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 130394930

Frequently Asked Questions

What is the IUPAC name of 2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one (CID 145089207) is 2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one is COCCOc1ccc(F)c(C23COCCC2C(=O)N(C)C(N)=N3)c1.
What is the InChIKey of 2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The InChIKey is WLYOVOVQBVWXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-21-15(22)12-5-6-24-10-17(12,20-16(21)19)13-9-11(3-4-14(13)18)25-8-7-23-2/h3-4,9,12H,5-8,10H2,1-2H3,(H2,19,20).
What are the key properties of 2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one has a molecular weight of 351.38 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 145089207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).