6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one

C32H33Cl2N8O4+ — CID 46938026

IUPAC6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCn1cnc([N+](=O)[O-])c1C[N+]1(CCOc2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CCCCC1
InChIInChI=1S/C32H32Cl2N8O4/c1-39-20-36-30(41(44)45)27(39)19-42(13-4-3-5-14-42)15-16-46-23-11-9-22(10-12-23)37-32-35-18-21-17-24(31(43)40(2)29(21)38-32)28-25(33)7-6-8-26(28)34/h6-12,17-18,20H,3-5,13-16,19H2,1-2H3/p+1
InChIKeyYFMYNZASETWRFI-UHFFFAOYSA-O
MW664.57 g/mol
LogP6.27
Rot. Bonds10

About 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 46938026) has the molecular formula C32H33Cl2N8O4+ and a molecular weight of 664.57 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID46938026
Molecular FormulaC32H33Cl2N8O4+
Molecular Weight664.57 g/mol
Exact Mass663.20
IUPAC Name6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCn1cnc([N+](=O)[O-])c1C[N+]1(CCOc2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CCCCC1
InChIInChI=1S/C32H32Cl2N8O4/c1-39-20-36-30(41(44)45)27(39)19-42(13-4-3-5-14-42)15-16-46-23-11-9-22(10-12-23)37-32-35-18-21-17-24(31(43)40(2)29(21)38-32)28-25(33)7-6-8-26(28)34/h6-12,17-18,20H,3-5,13-16,19H2,1-2H3/p+1
InChIKeyYFMYNZASETWRFI-UHFFFAOYSA-O
XLogP6.27
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 46938026) is 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one is Cn1cnc([N+](=O)[O-])c1C[N+]1(CCOc2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CCCCC1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YFMYNZASETWRFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32Cl2N8O4/c1-39-20-36-30(41(44)45)27(39)19-42(13-4-3-5-14-42)15-16-46-23-11-9-22(10-12-23)37-32-35-18-21-17-24(31(43)40(2)29(21)38-32)28-25(33)7-6-8-26(28)34/h6-12,17-18,20H,3-5,13-16,19H2,1-2H3/p+1.
What are the key properties of 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 664.57 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-1-yl]ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 46938026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).