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

C19H14Cl3N5O — CID 23647632

IUPAC4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCNc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C19H14Cl3N5O/c1-23-18-25-15(10-5-2-3-6-12(10)20)11-9-24-19(28)27(17(11)26-18)16-13(21)7-4-8-14(16)22/h2-8H,9H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyHOIKLTSATLOGGQ-UHFFFAOYSA-N
MW434.71 g/mol
LogP5.51
Rot. Bonds3

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

4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 23647632) has the molecular formula C19H14Cl3N5O and a molecular weight of 434.71 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID23647632
Molecular FormulaC19H14Cl3N5O
Molecular Weight434.71 g/mol
Exact Mass433.03
IUPAC Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCNc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C19H14Cl3N5O/c1-23-18-25-15(10-5-2-3-6-12(10)20)11-9-24-19(28)27(17(11)26-18)16-13(21)7-4-8-14(16)22/h2-8H,9H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyHOIKLTSATLOGGQ-UHFFFAOYSA-N
XLogP5.51
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 55.51
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-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 23647632) is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CNc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2.
What is the InChIKey of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is HOIKLTSATLOGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N5O/c1-23-18-25-15(10-5-2-3-6-12(10)20)11-9-24-19(28)27(17(11)26-18)16-13(21)7-4-8-14(16)22/h2-8H,9H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 434.71 g/mol, XLogP of 5.51, 3 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-(methylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 23647632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).