4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C26H28Cl3N7O — CID 23647641

IUPAC4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCN(C)CCN1CCN(c2nc(-c3ccccc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIInChI=1S/C26H28Cl3N7O/c1-33(2)10-11-34-12-14-35(15-13-34)25-31-22(17-6-3-4-7-19(17)27)18-16-30-26(37)36(24(18)32-25)23-20(28)8-5-9-21(23)29/h3-9H,10-16H2,1-2H3,(H,30,37)
InChIKeyWZAKHOAIQXFVJG-UHFFFAOYSA-N
MW560.92 g/mol
LogP5.15
Rot. Bonds6

About 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 23647641) has the molecular formula C26H28Cl3N7O and a molecular weight of 560.92 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID23647641
Molecular FormulaC26H28Cl3N7O
Molecular Weight560.92 g/mol
Exact Mass559.14
IUPAC Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCN(C)CCN1CCN(c2nc(-c3ccccc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIInChI=1S/C26H28Cl3N7O/c1-33(2)10-11-34-12-14-35(15-13-34)25-31-22(17-6-3-4-7-19(17)27)18-16-30-26(37)36(24(18)32-25)23-20(28)8-5-9-21(23)29/h3-9H,10-16H2,1-2H3,(H,30,37)
InChIKeyWZAKHOAIQXFVJG-UHFFFAOYSA-N
XLogP5.15
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.92
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 23647641) is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CN(C)CCN1CCN(c2nc(-c3ccccc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is WZAKHOAIQXFVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl3N7O/c1-33(2)10-11-34-12-14-35(15-13-34)25-31-22(17-6-3-4-7-19(17)27)18-16-30-26(37)36(24(18)32-25)23-20(28)8-5-9-21(23)29/h3-9H,10-16H2,1-2H3,(H,30,37).
What are the key properties of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 560.92 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 23647641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).