6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C25H27Cl2N7O — CID 118189136

IUPAC6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cc3)nc21
InChIInChI=1S/C25H27Cl2N7O/c1-25(2)14-33(12-11-29-25)17-9-7-16(8-10-17)30-24-28-13-18-22(31-24)32(3)15-34(23(18)35)21-19(26)5-4-6-20(21)27/h4-10,13,29H,11-12,14-15H2,1-3H3,(H,28,30,31)
InChIKeyKMQLDJJMLMAAJT-UHFFFAOYSA-N
MW512.45 g/mol
LogP4.77
Rot. Bonds4

About 6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 118189136) has the molecular formula C25H27Cl2N7O and a molecular weight of 512.45 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID118189136
Molecular FormulaC25H27Cl2N7O
Molecular Weight512.45 g/mol
Exact Mass511.17
IUPAC Name6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cc3)nc21
InChIInChI=1S/C25H27Cl2N7O/c1-25(2)14-33(12-11-29-25)17-9-7-16(8-10-17)30-24-28-13-18-22(31-24)32(3)15-34(23(18)35)21-19(26)5-4-6-20(21)27/h4-10,13,29H,11-12,14-15H2,1-3H3,(H,28,30,31)
InChIKeyKMQLDJJMLMAAJT-UHFFFAOYSA-N
XLogP4.77
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 54.77
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-[(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
6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189130
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
6-(2,6-dichlorophenyl)-2-[4-(4,4-difluoropiperidin-1-yl)-3-(methylaminomethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189347
4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 122652796
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-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189127
tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylate
CID 118164490
2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 123720534

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 118189136) is 6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is CN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cc3)nc21.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is KMQLDJJMLMAAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N7O/c1-25(2)14-33(12-11-29-25)17-9-7-16(8-10-17)30-24-28-13-18-22(31-24)32(3)15-34(23(18)35)21-19(26)5-4-6-20(21)27/h4-10,13,29H,11-12,14-15H2,1-3H3,(H,28,30,31).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 512.45 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 118189136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).