4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one

C21H19Cl2N7O — CID 46233964

IUPAC4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCN(C)Cc1ccc(Nc2ncc3c(N)n(-c4c(Cl)cccc4Cl)c(=O)nc3n2)cc1
InChIInChI=1S/C21H19Cl2N7O/c1-29(2)11-12-6-8-13(9-7-12)26-20-25-10-14-18(24)30(21(31)28-19(14)27-20)17-15(22)4-3-5-16(17)23/h3-10H,11,24H2,1-2H3,(H,26,27,28,31)
InChIKeyVBZSGROARXHAPE-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.87
Rot. Bonds5

About 4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one

4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 46233964) has the molecular formula C21H19Cl2N7O and a molecular weight of 456.34 g/mol. Its IUPAC name is 4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one
PubChem CID46233964
Molecular FormulaC21H19Cl2N7O
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCN(C)Cc1ccc(Nc2ncc3c(N)n(-c4c(Cl)cccc4Cl)c(=O)nc3n2)cc1
InChIInChI=1S/C21H19Cl2N7O/c1-29(2)11-12-6-8-13(9-7-12)26-20-25-10-14-18(24)30(21(31)28-19(14)27-20)17-15(22)4-3-5-16(17)23/h3-10H,11,24H2,1-2H3,(H,26,27,28,31)
InChIKeyVBZSGROARXHAPE-UHFFFAOYSA-N
XLogP3.87
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 46234137
4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one
CID 58455471
4-amino-7-[4-[1-butoxy-3-(dimethylamino)propyl]anilino]-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one
CID 58455513
4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one
CID 25164715
4-amino-3-(2,6-dichlorophenyl)-7-(4-morpholin-4-ylsulfonylanilino)pyrimido[4,5-d]pyrimidin-2-one
CID 58455491
4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one
CID 58455452
4-amino-3-(2,6-dichlorophenyl)-7-[[8-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one
CID 58289856
4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 58455455
4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one
CID 58289970
4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 58455517
4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate
CID 44595896
bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride
CID 44595897

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one (CID 46233964) is 4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one is CN(C)Cc1ccc(Nc2ncc3c(N)n(-c4c(Cl)cccc4Cl)c(=O)nc3n2)cc1.
What is the InChIKey of 4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is VBZSGROARXHAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N7O/c1-29(2)11-12-6-8-13(9-7-12)26-20-25-10-14-18(24)30(21(31)28-19(14)27-20)17-15(22)4-3-5-16(17)23/h3-10H,11,24H2,1-2H3,(H,26,27,28,31).
What are the key properties of 4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one?
4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 456.34 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 46233964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).