N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide

C25H26FN5O3 — CID 42804862

IUPACN-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide
SMILESCc1nc2c(OCC(=O)NC(C)(C)C)cccn2c(=O)c1-c1cc(C)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H26FN5O3/c1-15-13-19(29-31(15)18-10-8-17(26)9-11-18)22-16(2)27-23-20(7-6-12-30(23)24(22)33)34-14-21(32)28-25(3,4)5/h6-13H,14H2,1-5H3,(H,28,32)
InChIKeyNROLIRJMHCSWQG-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.60
Rot. Bonds5

About N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide

N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide (PubChem CID 42804862) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide
PubChem CID42804862
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC NameN-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide
SMILESCc1nc2c(OCC(=O)NC(C)(C)C)cccn2c(=O)c1-c1cc(C)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H26FN5O3/c1-15-13-19(29-31(15)18-10-8-17(26)9-11-18)22-16(2)27-23-20(7-6-12-30(23)24(22)33)34-14-21(32)28-25(3,4)5/h6-13H,14H2,1-5H3,(H,28,32)
InChIKeyNROLIRJMHCSWQG-UHFFFAOYSA-N
XLogP3.60
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-3-[5-methyl-1-(3-methylphenyl)pyrazol-3-yl]-9-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrido[1,2-a]pyrimidin-4-one
CID 42804901
9-[(2-chlorophenyl)methoxy]-3-[1-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 42804928
3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one
CID 42804957
ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate
CID 42804860
methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate
CID 42805922
3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one
CID 42804935
3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 42804979
3-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-9-[(4-methoxyphenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 42804913
2-(2-amino-5-fluorophenoxy)-N-tert-butylacetamide
CID 16772032
2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxy-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 110496806
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492139
2-[2-methyl-8-(2-methylprop-2-enoxy)imidazo[1,2-a]pyridin-3-yl]acetic acid
CID 82055750

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide?
The IUPAC name of N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide (CID 42804862) is N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide.
What is the SMILES notation for N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide?
The canonical SMILES for N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide is Cc1nc2c(OCC(=O)NC(C)(C)C)cccn2c(=O)c1-c1cc(C)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide?
The InChIKey is NROLIRJMHCSWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-15-13-19(29-31(15)18-10-8-17(26)9-11-18)22-16(2)27-23-20(7-6-12-30(23)24(22)33)34-14-21(32)28-25(3,4)5/h6-13H,14H2,1-5H3,(H,28,32).
What are the key properties of N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide?
N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide has a molecular weight of 463.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide is sourced from PubChem (CID 42804862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).