methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate

C20H16F3N3O3 — CID 178097332

IUPACmethyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C)c2cc3c(=O)[nH]c(C)nc3nc2C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O3/c1-10(8-12-4-6-13(7-5-12)19(28)29-3)14-9-15-17(24-11(2)25-18(15)27)26-16(14)20(21,22)23/h4-9H,1-3H3,(H,24,25,26,27)/b10-8+
InChIKeyFDSZMBHWORGTNC-CSKARUKUSA-N
MW403.36 g/mol
LogP3.99
Rot. Bonds3

About methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate

methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate (PubChem CID 178097332) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate
PubChem CID178097332
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Namemethyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C)c2cc3c(=O)[nH]c(C)nc3nc2C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O3/c1-10(8-12-4-6-13(7-5-12)19(28)29-3)14-9-15-17(24-11(2)25-18(15)27)26-16(14)20(21,22)23/h4-9H,1-3H3,(H,24,25,26,27)/b10-8+
InChIKeyFDSZMBHWORGTNC-CSKARUKUSA-N
XLogP3.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate with MolForge

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Related Compounds

methyl 2-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethylamino]pyrimidine-5-carboxylate
CID 178097064
6-chloro-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 155463798
3-methoxy-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]amino]benzoic acid
CID 178097847
methyl 4-[(Z)-2-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate
CID 135811902
methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097194
6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178097169
6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178098433
methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
CID 178097737
6-[(1S)-1-[2-fluoro-4-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178098162
methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135736499
6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 178097885
methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate
CID 68702082

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate (CID 178097332) is methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\C)c2cc3c(=O)[nH]c(C)nc3nc2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate?
The InChIKey is FDSZMBHWORGTNC-CSKARUKUSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-10(8-12-4-6-13(7-5-12)19(28)29-3)14-9-15-17(24-11(2)25-18(15)27)26-16(14)20(21,22)23/h4-9H,1-3H3,(H,24,25,26,27)/b10-8+.
What are the key properties of methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate?
methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate has a molecular weight of 403.36 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-6-yl]prop-1-enyl]benzoate is sourced from PubChem (CID 178097332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).