(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate

C21H21ClN2O4 — CID 55404421

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCc2cc(=O)n3ccccc3n2)c(C(C)C)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-13(2)16-10-17(22)14(3)8-18(16)27-12-21(26)28-11-15-9-20(25)24-7-5-4-6-19(24)23-15/h4-10,13H,11-12H2,1-3H3
InChIKeyQAROFILADUIDTR-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.90
Rot. Bonds6

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 55404421) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID55404421
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCc2cc(=O)n3ccccc3n2)c(C(C)C)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-13(2)16-10-17(22)14(3)8-18(16)27-12-21(26)28-11-15-9-20(25)24-7-5-4-6-19(24)23-15/h4-10,13H,11-12H2,1-3H3
InChIKeyQAROFILADUIDTR-UHFFFAOYSA-N
XLogP3.90
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732300
2-(2-chlorophenoxy)-N-[4-methyl-3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]acetamide
CID 46355983
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-(2-chlorophenoxy)acetate
CID 20946579
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 8011231
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-phenylbutanoate
CID 45352057
2-[(3,5-dichlorophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 51293842
1-(3-chloro-4-methylphenyl)-3-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46355951
N-[4-methyl-3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-4-propan-2-ylbenzamide
CID 50802150
1-(2-chlorophenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46355871
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 92544123
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 55479329
2-(2-methylphenoxy)-N-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]acetamide
CID 50802127

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate (CID 55404421) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)OCc2cc(=O)n3ccccc3n2)c(C(C)C)cc1Cl.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is QAROFILADUIDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-13(2)16-10-17(22)14(3)8-18(16)27-12-21(26)28-11-15-9-20(25)24-7-5-4-6-19(24)23-15/h4-10,13H,11-12H2,1-3H3.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 400.86 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 55404421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).