(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C21H18F2N2O5 — CID 7544514

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2cc(=O)n3cc(C)ccc3n2)ccc1OC(F)F
InChIInChI=1S/C21H18F2N2O5/c1-13-3-7-18-24-15(10-19(26)25(18)11-13)12-29-20(27)8-5-14-4-6-16(30-21(22)23)17(9-14)28-2/h3-11,21H,12H2,1-2H3/b8-5+
InChIKeyALCDPTBCSBJEIE-VMPITWQZSA-N
MW416.38 g/mol
LogP3.37
Rot. Bonds7

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 7544514) has the molecular formula C21H18F2N2O5 and a molecular weight of 416.38 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID7544514
Molecular FormulaC21H18F2N2O5
Molecular Weight416.38 g/mol
Exact Mass416.12
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2cc(=O)n3cc(C)ccc3n2)ccc1OC(F)F
InChIInChI=1S/C21H18F2N2O5/c1-13-3-7-18-24-15(10-19(26)25(18)11-13)12-29-20(27)8-5-14-4-6-16(30-21(22)23)17(9-14)28-2/h3-11,21H,12H2,1-2H3/b8-5+
InChIKeyALCDPTBCSBJEIE-VMPITWQZSA-N
XLogP3.37
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 2009956
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 2429966
2-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 6224254
2-(3,4-dimethoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 20152292
3-Ethoxy-4-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzaldehyde
CID 2087618
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 5995588
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7542886
(E)-3-[4-(difluoromethoxy)phenyl]-1-(2-propan-2-ylimino-1-pyridinyl)prop-2-en-1-one
CID 41668803
2-[(3,5-Dimethylphenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42928831
2-[(E)-2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44217173
Ethyl 4-oxo-2-[3-(trifluoromethyl)phenoxy]pyrido[1,2-a]pyrimidine-3-carboxylate
CID 67320724
2-[2-(2-Butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 67548261

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 7544514) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCc2cc(=O)n3cc(C)ccc3n2)ccc1OC(F)F.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is ALCDPTBCSBJEIE-VMPITWQZSA-N. The full InChI is InChI=1S/C21H18F2N2O5/c1-13-3-7-18-24-15(10-19(26)25(18)11-13)12-29-20(27)8-5-14-4-6-16(30-21(22)23)17(9-14)28-2/h3-11,21H,12H2,1-2H3/b8-5+.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 416.38 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7544514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).