2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one

C25H22Cl2N6O2 — CID 86297005

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)ccc4n3)cc2)CC1
InChIInChI=1S/C25H22Cl2N6O2/c1-16(34)31-11-13-32(14-12-31)18-7-5-17(6-8-18)29-25-28-15-19-22(30-25)9-10-33(24(19)35)23-20(26)3-2-4-21(23)27/h2-10,15H,11-14H2,1H3,(H,28,29,30)
InChIKeyCBPQQJCRCIVSGY-UHFFFAOYSA-N
MW509.40 g/mol
LogP4.50
Rot. Bonds4

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one

2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 86297005) has the molecular formula C25H22Cl2N6O2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one
PubChem CID86297005
Molecular FormulaC25H22Cl2N6O2
Molecular Weight509.40 g/mol
Exact Mass508.12
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)ccc4n3)cc2)CC1
InChIInChI=1S/C25H22Cl2N6O2/c1-16(34)31-11-13-32(14-12-31)18-7-5-17(6-8-18)29-25-28-15-19-22(30-25)9-10-33(24(19)35)23-20(26)3-2-4-21(23)27/h2-10,15H,11-14H2,1H3,(H,28,29,30)
InChIKeyCBPQQJCRCIVSGY-UHFFFAOYSA-N
XLogP4.50
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
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 2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one (CID 86297005) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one is CC(=O)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)ccc4n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is CBPQQJCRCIVSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O2/c1-16(34)31-11-13-32(14-12-31)18-7-5-17(6-8-18)29-25-28-15-19-22(30-25)9-10-33(24(19)35)23-20(26)3-2-4-21(23)27/h2-10,15H,11-14H2,1H3,(H,28,29,30).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one?
2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 509.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-6-(2,6-dichlorophenyl)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 86297005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).