9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one

C21H19FN6O4 — CID 21249217

IUPAC9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCCc1c(OCc2ccc(F)n3c(=O)c(-c4nn[nH]n4)cnc23)ccc(C(C)=O)c1O
InChIInChI=1S/C21H19FN6O4/c1-3-4-14-16(7-6-13(11(2)29)18(14)30)32-10-12-5-8-17(22)28-20(12)23-9-15(21(28)31)19-24-26-27-25-19/h5-9,30H,3-4,10H2,1-2H3,(H,24,25,26,27)
InChIKeyOEBIPNQXLFMLHK-UHFFFAOYSA-N
MW438.42 g/mol
LogP2.45
Rot. Bonds7

About 9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one

9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 21249217) has the molecular formula C21H19FN6O4 and a molecular weight of 438.42 g/mol. Its IUPAC name is 9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID21249217
Molecular FormulaC21H19FN6O4
Molecular Weight438.42 g/mol
Exact Mass438.15
IUPAC Name9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCCc1c(OCc2ccc(F)n3c(=O)c(-c4nn[nH]n4)cnc23)ccc(C(C)=O)c1O
InChIInChI=1S/C21H19FN6O4/c1-3-4-14-16(7-6-13(11(2)29)18(14)30)32-10-12-5-8-17(22)28-20(12)23-9-15(21(28)31)19-24-26-27-25-19/h5-9,30H,3-4,10H2,1-2H3,(H,24,25,26,27)
InChIKeyOEBIPNQXLFMLHK-UHFFFAOYSA-N
XLogP2.45
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-3-propyl-4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethanone
CID 13368614
1-[2-hydroxy-3-propyl-4-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]phenyl]ethanone
CID 171349044
1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenyl]sulfanylethoxy]phenyl]ethanone
CID 13295527
1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone
CID 10322819
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 67554472
1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one
CID 14625913
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide
CID 13019363
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone
CID 15614924
1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone
CID 70351097
ethyl 2-[7-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]acetate
CID 54122780

Frequently Asked Questions

What is the IUPAC name of 9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one (CID 21249217) is 9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one is CCCc1c(OCc2ccc(F)n3c(=O)c(-c4nn[nH]n4)cnc23)ccc(C(C)=O)c1O.
What is the InChIKey of 9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OEBIPNQXLFMLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O4/c1-3-4-14-16(7-6-13(11(2)29)18(14)30)32-10-12-5-8-17(22)28-20(12)23-9-15(21(28)31)19-24-26-27-25-19/h5-9,30H,3-4,10H2,1-2H3,(H,24,25,26,27).
What are the key properties of 9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one?
9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 438.42 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-6-fluoro-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 21249217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).