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

C20H17Cl2N5O2S — CID 122652720

IUPAC6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc(Nc3ccc(S(C)=O)cc3)nc21
InChIInChI=1S/C20H17Cl2N5O2S/c1-26-11-27(17-15(21)4-3-5-16(17)22)19(28)14-10-23-20(25-18(14)26)24-12-6-8-13(9-7-12)30(2)29/h3-10H,11H2,1-2H3,(H,23,24,25)
InChIKeyBJQGPQKCIHJMBZ-UHFFFAOYSA-N
MW462.36 g/mol
LogP4.32
Rot. Bonds4

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

6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 122652720) has the molecular formula C20H17Cl2N5O2S and a molecular weight of 462.36 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID122652720
Molecular FormulaC20H17Cl2N5O2S
Molecular Weight462.36 g/mol
Exact Mass461.05
IUPAC Name6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc(Nc3ccc(S(C)=O)cc3)nc21
InChIInChI=1S/C20H17Cl2N5O2S/c1-26-11-27(17-15(21)4-3-5-16(17)22)19(28)14-10-23-20(25-18(14)26)24-12-6-8-13(9-7-12)30(2)29/h3-10H,11H2,1-2H3,(H,23,24,25)
InChIKeyBJQGPQKCIHJMBZ-UHFFFAOYSA-N
XLogP4.32
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189116
6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189136
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
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
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-(4,4-difluoropiperidin-1-yl)-3-(methylaminomethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189347
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-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 122652814
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
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-chlorophenyl)-8-methyl-2-[4-(3-methylpiperazin-1-yl)anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652846

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 122652720) is 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one is CN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc(Nc3ccc(S(C)=O)cc3)nc21.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is BJQGPQKCIHJMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O2S/c1-26-11-27(17-15(21)4-3-5-16(17)22)19(28)14-10-23-20(25-18(14)26)24-12-6-8-13(9-7-12)30(2)29/h3-10H,11H2,1-2H3,(H,23,24,25).
What are the key properties of 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one?
6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 462.36 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 122652720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).