ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate

C26H26ClN7O4 — CID 89060359

IUPACethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(N)cccc5Cl)c(=O)[nH]c4n3)cc2)CC1
InChIInChI=1S/C26H26ClN7O4/c1-2-38-24(36)15-10-12-33(13-11-15)17-8-6-16(7-9-17)30-25-29-14-18-22(31-25)32-26(37)34(23(18)35)21-19(27)4-3-5-20(21)28/h3-9,14-15H,2,10-13,28H2,1H3,(H2,29,30,31,32,37)
InChIKeyPXPZVTYPNMNROD-UHFFFAOYSA-N
MW535.99 g/mol
LogP3.23
Rot. Bonds6

About ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate

ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate (PubChem CID 89060359) has the molecular formula C26H26ClN7O4 and a molecular weight of 535.99 g/mol. Its IUPAC name is ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
PubChem CID89060359
Molecular FormulaC26H26ClN7O4
Molecular Weight535.99 g/mol
Exact Mass535.17
IUPAC Nameethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(N)cccc5Cl)c(=O)[nH]c4n3)cc2)CC1
InChIInChI=1S/C26H26ClN7O4/c1-2-38-24(36)15-10-12-33(13-11-15)17-8-6-16(7-9-17)30-25-29-14-18-22(31-25)32-26(37)34(23(18)35)21-19(27)4-3-5-20(21)28/h3-9,14-15H,2,10-13,28H2,1H3,(H2,29,30,31,32,37)
InChIKeyPXPZVTYPNMNROD-UHFFFAOYSA-N
XLogP3.23
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.99
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 46213940
ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 121410373
6-(2-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437129
ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate
CID 21080899
3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521527
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521598
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 91557424
4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine
CID 59362995
ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
ethyl 1-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]piperidine-4-carboxylate
CID 68565223
6-(2-chloro-6-fluorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyridazin-5-one
CID 71224160

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate (CID 89060359) is ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(N)cccc5Cl)c(=O)[nH]c4n3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate?
The InChIKey is PXPZVTYPNMNROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O4/c1-2-38-24(36)15-10-12-33(13-11-15)17-8-6-16(7-9-17)30-25-29-14-18-22(31-25)32-26(37)34(23(18)35)21-19(27)4-3-5-20(21)28/h3-9,14-15H,2,10-13,28H2,1H3,(H2,29,30,31,32,37).
What are the key properties of ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate?
ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate has a molecular weight of 535.99 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 89060359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).