(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate

C25H21ClN2O3 — CID 166333292

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate
SMILESCc1cccc2nc(COC(=O)C(Cc3ccc(Cl)cc3)c3ccccc3)cc(=O)n12
InChIInChI=1S/C25H21ClN2O3/c1-17-6-5-9-23-27-21(15-24(29)28(17)23)16-31-25(30)22(19-7-3-2-4-8-19)14-18-10-12-20(26)13-11-18/h2-13,15,22H,14,16H2,1H3
InChIKeyHWOGCZHNHXBCAW-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.73
Rot. Bonds6

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate (PubChem CID 166333292) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate
PubChem CID166333292
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate
SMILESCc1cccc2nc(COC(=O)C(Cc3ccc(Cl)cc3)c3ccccc3)cc(=O)n12
InChIInChI=1S/C25H21ClN2O3/c1-17-6-5-9-23-27-21(15-24(29)28(17)23)16-31-25(30)22(19-7-3-2-4-8-19)14-18-10-12-20(26)13-11-18/h2-13,15,22H,14,16H2,1H3
InChIKeyHWOGCZHNHXBCAW-UHFFFAOYSA-N
XLogP4.73
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 11470702
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939762
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648581
[(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8710605
[(1R)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8710607
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732300
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845448
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926130
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55562324
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 55358036
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-phenylbutanoate
CID 20946594
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 9254821

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate (CID 166333292) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate is Cc1cccc2nc(COC(=O)C(Cc3ccc(Cl)cc3)c3ccccc3)cc(=O)n12.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate?
The InChIKey is HWOGCZHNHXBCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-17-6-5-9-23-27-21(15-24(29)28(17)23)16-31-25(30)22(19-7-3-2-4-8-19)14-18-10-12-20(26)13-11-18/h2-13,15,22H,14,16H2,1H3.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate has a molecular weight of 432.91 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate is sourced from PubChem (CID 166333292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).