6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one

C24H25Cl2N7O — CID 118189130

IUPAC6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCCN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C24H25Cl2N7O/c1-2-31-15-33(21-19(25)4-3-5-20(21)26)23(34)18-14-28-24(30-22(18)31)29-16-6-8-17(9-7-16)32-12-10-27-11-13-32/h3-9,14,27H,2,10-13,15H2,1H3,(H,28,29,30)
InChIKeyFMPXJJDSJOHGPX-UHFFFAOYSA-N
MW498.42 g/mol
LogP4.38
Rot. Bonds5

About 6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one

6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 118189130) has the molecular formula C24H25Cl2N7O and a molecular weight of 498.42 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID118189130
Molecular FormulaC24H25Cl2N7O
Molecular Weight498.42 g/mol
Exact Mass497.15
IUPAC Name6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCCN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C24H25Cl2N7O/c1-2-31-15-33(21-19(25)4-3-5-20(21)26)23(34)18-14-28-24(30-22(18)31)29-16-6-8-17(9-7-16)32-12-10-27-11-13-32/h3-9,14,27H,2,10-13,15H2,1H3,(H,28,29,30)
InChIKeyFMPXJJDSJOHGPX-UHFFFAOYSA-N
XLogP4.38
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189136
6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189161
6-(2-chlorophenyl)-8-methyl-2-[4-(3-methylpiperazin-1-yl)anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652846
3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521494
6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652720
6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189116
6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652869
8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 142733067
3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521486
3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 155709818
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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 118189130) is 6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one is CCN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is FMPXJJDSJOHGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N7O/c1-2-31-15-33(21-19(25)4-3-5-20(21)26)23(34)18-14-28-24(30-22(18)31)29-16-6-8-17(9-7-16)32-12-10-27-11-13-32/h3-9,14,27H,2,10-13,15H2,1H3,(H,28,29,30).
What are the key properties of 6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one?
6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 498.42 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 118189130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).