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

C20H16Cl3N5O — CID 23647633

IUPAC4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCN(C)c1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C20H16Cl3N5O/c1-27(2)19-25-16(11-6-3-4-7-13(11)21)12-10-24-20(29)28(18(12)26-19)17-14(22)8-5-9-15(17)23/h3-9H,10H2,1-2H3,(H,24,29)
InChIKeyCRZAWXHEVHSCNI-UHFFFAOYSA-N
MW448.74 g/mol
LogP5.53
Rot. Bonds3

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

4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 23647633) has the molecular formula C20H16Cl3N5O and a molecular weight of 448.74 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID23647633
Molecular FormulaC20H16Cl3N5O
Molecular Weight448.74 g/mol
Exact Mass447.04
IUPAC Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCN(C)c1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C20H16Cl3N5O/c1-27(2)19-25-16(11-6-3-4-7-13(11)21)12-10-24-20(29)28(18(12)26-19)17-14(22)8-5-9-15(17)23/h3-9H,10H2,1-2H3,(H,24,29)
InChIKeyCRZAWXHEVHSCNI-UHFFFAOYSA-N
XLogP5.53
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 55.53
H-Bond Donors ≤ 51
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-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 23647633) is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CN(C)c1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2.
What is the InChIKey of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is CRZAWXHEVHSCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N5O/c1-27(2)19-25-16(11-6-3-4-7-13(11)21)12-10-24-20(29)28(18(12)26-19)17-14(22)8-5-9-15(17)23/h3-9H,10H2,1-2H3,(H,24,29).
What are the key properties of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 448.74 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 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-(dimethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 23647633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).