6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one

C22H22Cl2N6O2 — CID 118189116

IUPAC6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCNCCOc1ccc(Nc2ncc3c(n2)N(C)CN(c2c(Cl)cccc2Cl)C3=O)cc1
InChIInChI=1S/C22H22Cl2N6O2/c1-25-10-11-32-15-8-6-14(7-9-15)27-22-26-12-16-20(28-22)29(2)13-30(21(16)31)19-17(23)4-3-5-18(19)24/h3-9,12,25H,10-11,13H2,1-2H3,(H,26,27,28)
InChIKeyGBTFLFHQAMXZJU-UHFFFAOYSA-N
MW473.36 g/mol
LogP4.18
Rot. Bonds7

About 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one

6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 118189116) has the molecular formula C22H22Cl2N6O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID118189116
Molecular FormulaC22H22Cl2N6O2
Molecular Weight473.36 g/mol
Exact Mass472.12
IUPAC Name6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCNCCOc1ccc(Nc2ncc3c(n2)N(C)CN(c2c(Cl)cccc2Cl)C3=O)cc1
InChIInChI=1S/C22H22Cl2N6O2/c1-25-10-11-32-15-8-6-14(7-9-15)27-22-26-12-16-20(28-22)29(2)13-30(21(16)31)19-17(23)4-3-5-18(19)24/h3-9,12,25H,10-11,13H2,1-2H3,(H,26,27,28)
InChIKeyGBTFLFHQAMXZJU-UHFFFAOYSA-N
XLogP4.18
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652720
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-(2,6-dichlorophenyl)-2-[4-(4,4-difluoropiperidin-1-yl)-3-(methylaminomethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189347
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
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-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652869
4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylic acid
CID 118164442
4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 122652814
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
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
6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189130
tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate
CID 122652727

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 118189116) is 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one is CNCCOc1ccc(Nc2ncc3c(n2)N(C)CN(c2c(Cl)cccc2Cl)C3=O)cc1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is GBTFLFHQAMXZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O2/c1-25-10-11-32-15-8-6-14(7-9-15)27-22-26-12-16-20(28-22)29(2)13-30(21(16)31)19-17(23)4-3-5-18(19)24/h3-9,12,25H,10-11,13H2,1-2H3,(H,26,27,28).
What are the key properties of 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one?
6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 473.36 g/mol, XLogP of 4.18, 7 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-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 118189116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).