4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C23H22Cl3N5O — CID 23647635

IUPAC4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)CNc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C23H22Cl3N5O/c1-23(2,3)12-28-21-29-18(13-7-4-5-8-15(13)24)14-11-27-22(32)31(20(14)30-21)19-16(25)9-6-10-17(19)26/h4-10H,11-12H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyGQSHMOXUVVFBPL-UHFFFAOYSA-N
MW490.82 g/mol
LogP6.92
Rot. Bonds4

About 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 23647635) has the molecular formula C23H22Cl3N5O and a molecular weight of 490.82 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID23647635
Molecular FormulaC23H22Cl3N5O
Molecular Weight490.82 g/mol
Exact Mass489.09
IUPAC Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)CNc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C23H22Cl3N5O/c1-23(2,3)12-28-21-29-18(13-7-4-5-8-15(13)24)14-11-27-22(32)31(20(14)30-21)19-16(25)9-6-10-17(19)26/h4-10H,11-12H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyGQSHMOXUVVFBPL-UHFFFAOYSA-N
XLogP6.92
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.82
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 23647635) is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CC(C)(C)CNc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2.
What is the InChIKey of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is GQSHMOXUVVFBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N5O/c1-23(2,3)12-28-21-29-18(13-7-4-5-8-15(13)24)14-11-27-22(32)31(20(14)30-21)19-16(25)9-6-10-17(19)26/h4-10H,11-12H2,1-3H3,(H,27,32)(H,28,29,30).
What are the key properties of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 490.82 g/mol, XLogP of 6.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(2,2-dimethylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 23647635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).