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

C26H24F3N5O3 — CID 21114376

IUPACethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(-c3ccc(F)cc3)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1
InChIInChI=1S/C26H24F3N5O3/c1-2-37-24(35)16-10-12-33(13-11-16)25-31-21(15-6-8-17(27)9-7-15)18-14-30-26(36)34(23(18)32-25)22-19(28)4-3-5-20(22)29/h3-9,16H,2,10-14H2,1H3,(H,30,36)
InChIKeyUYLUQYZPIUUVID-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.70
Rot. Bonds5

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

ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 21114376) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID21114376
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Nameethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(-c3ccc(F)cc3)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1
InChIInChI=1S/C26H24F3N5O3/c1-2-37-24(35)16-10-12-33(13-11-16)25-31-21(15-6-8-17(27)9-7-15)18-14-30-26(36)34(23(18)32-25)22-19(28)4-3-5-20(22)29/h3-9,16H,2,10-14H2,1H3,(H,30,36)
InChIKeyUYLUQYZPIUUVID-UHFFFAOYSA-N
XLogP4.70
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Ethyl 1-[2-(2-fluorophenyl)quinazolin-4-yl]piperidine-4-carboxylate
CID 6616664
1-(7,7-dimethyl-2-morpholino-5,6,7,8-tetrahydroquinazolin-4-yl)-N-(4-fluorophenethyl)piperidine-4-carboxamide
CID 129833431
Ethyl 4-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate
CID 45959329
N-(3,4-difluorophenyl)-4-morpholin-4-yl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46127066
N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46127075
Ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate
CID 46131496
8-[2-(4-Fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110094362
Methyl 4-[[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 126464061
8-(2,6-Difluorophenyl)-2-methoxy-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 9969265
8-(2,6-Difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10114328
8-(2,6-Difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10115155
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10138311

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate (CID 21114376) is ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(-c3ccc(F)cc3)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1.
What is the InChIKey of ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is UYLUQYZPIUUVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-2-37-24(35)16-10-12-33(13-11-16)25-31-21(15-6-8-17(27)9-7-15)18-14-30-26(36)34(23(18)32-25)22-19(28)4-3-5-20(22)29/h3-9,16H,2,10-14H2,1H3,(H,30,36).
What are the key properties of ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 511.50 g/mol, XLogP of 4.70, 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)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 21114376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).