ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate

C26H25F2N5O3 — CID 21114430

IUPACethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(-c3ccccc3)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1
InChIInChI=1S/C26H25F2N5O3/c1-2-36-24(34)17-11-13-32(14-12-17)25-30-21(16-7-4-3-5-8-16)18-15-29-26(35)33(23(18)31-25)22-19(27)9-6-10-20(22)28/h3-10,17H,2,11-15H2,1H3,(H,29,35)
InChIKeyBAGBVXKPZUBNHW-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.56
Rot. Bonds5

About ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 21114430) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID21114430
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Nameethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(-c3ccccc3)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1
InChIInChI=1S/C26H25F2N5O3/c1-2-36-24(34)17-11-13-32(14-12-17)25-30-21(16-7-4-3-5-8-16)18-15-29-26(35)33(23(18)31-25)22-19(27)9-6-10-20(22)28/h3-10,17H,2,11-15H2,1H3,(H,29,35)
InChIKeyBAGBVXKPZUBNHW-UHFFFAOYSA-N
XLogP4.56
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

CID 6616664
CID 6616664
CID 129833431
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CID 45959329
CID 45959329
CID 46127066
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CID 46127075
CID 46127075
CID 46131496
CID 46131496
CID 110094362
CID 110094362
CID 126464061
CID 126464061
CID 9969265
CID 9969265
CID 10114328
CID 10114328
CID 10115155
CID 10115155
CID 10138311
CID 10138311

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate (CID 21114430) is ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(-c3ccccc3)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1.
What is the InChIKey of ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is BAGBVXKPZUBNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c1-2-36-24(34)17-11-13-32(14-12-17)25-30-21(16-7-4-3-5-8-16)18-15-29-26(35)33(23(18)31-25)22-19(27)9-6-10-20(22)28/h3-10,17H,2,11-15H2,1H3,(H,29,35).
What are the key properties of ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 493.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 21114430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).