ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate

C24H27N5O5 — CID 95087238

IUPACethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)c3cnc(-c4ccc(C)cc4)nc3n(C)c2=O)C1
InChIInChI=1S/C24H27N5O5/c1-4-34-23(32)17-6-5-11-28(13-17)19(30)14-29-22(31)18-12-25-20(16-9-7-15(2)8-10-16)26-21(18)27(3)24(29)33/h7-10,12,17H,4-6,11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyHKZBHFPBATYJPW-KRWDZBQOSA-N
MW465.51 g/mol
LogP1.27
Rot. Bonds5

About ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate (PubChem CID 95087238) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
PubChem CID95087238
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Nameethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)c3cnc(-c4ccc(C)cc4)nc3n(C)c2=O)C1
InChIInChI=1S/C24H27N5O5/c1-4-34-23(32)17-6-5-11-28(13-17)19(30)14-29-22(31)18-12-25-20(16-9-7-15(2)8-10-16)26-21(18)27(3)24(29)33/h7-10,12,17H,4-6,11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyHKZBHFPBATYJPW-KRWDZBQOSA-N
XLogP1.27
TPSA116.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

7-(4-methoxyphenyl)-1-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 20973874
7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116129
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-(4-methoxyphenyl)-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116142
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116358
ethyl 1-[3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoyl]piperidine-3-carboxylate
CID 16883096
7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116243
1-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502855
ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670348
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670111
ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 42925892
ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43409437

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate (CID 95087238) is ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)c3cnc(-c4ccc(C)cc4)nc3n(C)c2=O)C1.
What is the InChIKey of ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is HKZBHFPBATYJPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-4-34-23(32)17-6-5-11-28(13-17)19(30)14-29-22(31)18-12-25-20(16-9-7-15(2)8-10-16)26-21(18)27(3)24(29)33/h7-10,12,17H,4-6,11,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 95087238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).