2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid

C19H18FN3O5 — CID 90290579

IUPAC2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
SMILESCc1cccn2c(=O)c(C(=O)O)c(NCCOc3ccc(OCF)cc3)nc12
InChIInChI=1S/C19H18FN3O5/c1-12-3-2-9-23-17(12)22-16(15(18(23)24)19(25)26)21-8-10-27-13-4-6-14(7-5-13)28-11-20/h2-7,9,21H,8,10-11H2,1H3,(H,25,26)
InChIKeyQARXKHZVYXVEFK-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.50
Rot. Bonds8

About 2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid

2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid (PubChem CID 90290579) has the molecular formula C19H18FN3O5 and a molecular weight of 387.37 g/mol. Its IUPAC name is 2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
PubChem CID90290579
Molecular FormulaC19H18FN3O5
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Name2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
SMILESCc1cccn2c(=O)c(C(=O)O)c(NCCOc3ccc(OCF)cc3)nc12
InChIInChI=1S/C19H18FN3O5/c1-12-3-2-9-23-17(12)22-16(15(18(23)24)19(25)26)21-8-10-27-13-4-6-14(7-5-13)28-11-20/h2-7,9,21H,8,10-11H2,1H3,(H,25,26)
InChIKeyQARXKHZVYXVEFK-UHFFFAOYSA-N
XLogP2.50
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612427
2-(3-fluoroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612425
2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612424
2-(cyclohexylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 163750040
9-methyl-4-oxo-N-[2-(4-phenylphenoxy)ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 46976398
9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 58357430
2-[(4-chlorophenoxy)methyl]-8-methylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 94968829
[3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium
CID 163811261
2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 9037308
5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4678621
2-tert-butyl-8-methylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 79015469
3-benzyl-5-[[2-(2-methoxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3784848

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid (CID 90290579) is 2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid is Cc1cccn2c(=O)c(C(=O)O)c(NCCOc3ccc(OCF)cc3)nc12.
What is the InChIKey of 2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid?
The InChIKey is QARXKHZVYXVEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5/c1-12-3-2-9-23-17(12)22-16(15(18(23)24)19(25)26)21-8-10-27-13-4-6-14(7-5-13)28-11-20/h2-7,9,21H,8,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid?
2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid has a molecular weight of 387.37 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 90290579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).