6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one

C24H22Cl2N6O — CID 86297009

IUPAC6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one
SMILESCc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc12
InChIInChI=1S/C24H22Cl2N6O/c1-15-14-32(22-19(25)3-2-4-20(22)26)23(33)18-13-28-24(30-21(15)18)29-16-5-7-17(8-6-16)31-11-9-27-10-12-31/h2-8,13-14,27H,9-12H2,1H3,(H,28,29,30)
InChIKeyWAERUNJWVBAXMQ-UHFFFAOYSA-N
MW481.39 g/mol
LogP4.55
Rot. Bonds4

About 6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one

6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 86297009) has the molecular formula C24H22Cl2N6O and a molecular weight of 481.39 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one
PubChem CID86297009
Molecular FormulaC24H22Cl2N6O
Molecular Weight481.39 g/mol
Exact Mass480.12
IUPAC Name6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one
SMILESCc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc12
InChIInChI=1S/C24H22Cl2N6O/c1-15-14-32(22-19(25)3-2-4-20(22)26)23(33)18-13-28-24(30-21(15)18)29-16-5-7-17(8-6-16)31-11-9-27-10-12-31/h2-8,13-14,27H,9-12H2,1H3,(H,28,29,30)
InChIKeyWAERUNJWVBAXMQ-UHFFFAOYSA-N
XLogP4.55
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one (CID 86297009) is 6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one is Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc12.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is WAERUNJWVBAXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O/c1-15-14-32(22-19(25)3-2-4-20(22)26)23(33)18-13-28-24(30-21(15)18)29-16-5-7-17(8-6-16)31-11-9-27-10-12-31/h2-8,13-14,27H,9-12H2,1H3,(H,28,29,30).
What are the key properties of 6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one?
6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 481.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-8-methyl-2-(4-piperazin-1-ylanilino)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 86297009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).