6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one

C21H25F2N4O3+ — CID 59097232

IUPAC6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one
SMILESCC(CC(C)(C)O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2[n+]1C
InChIInChI=1S/C21H24F2N4O3/c1-12(10-21(2,3)29)25-20-24-11-13-8-17(19(28)26(4)18(13)27(20)5)30-16-7-6-14(22)9-15(16)23/h6-9,11-12,29H,10H2,1-5H3/p+1
InChIKeyDRBIINGTRGFMPJ-UHFFFAOYSA-O
MW419.45 g/mol
LogP2.79
Rot. Bonds6

About 6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one

6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one (PubChem CID 59097232) has the molecular formula C21H25F2N4O3+ and a molecular weight of 419.45 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one
PubChem CID59097232
Molecular FormulaC21H25F2N4O3+
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one
SMILESCC(CC(C)(C)O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2[n+]1C
InChIInChI=1S/C21H24F2N4O3/c1-12(10-21(2,3)29)25-20-24-11-13-8-17(19(28)26(4)18(13)27(20)5)30-16-7-6-14(22)9-15(16)23/h6-9,11-12,29H,10H2,1-5H3/p+1
InChIKeyDRBIINGTRGFMPJ-UHFFFAOYSA-O
XLogP2.79
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one?
The IUPAC name of 6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one (CID 59097232) is 6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one?
The canonical SMILES for 6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one is CC(CC(C)(C)O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2[n+]1C.
What is the InChIKey of 6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one?
The InChIKey is DRBIINGTRGFMPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24F2N4O3/c1-12(10-21(2,3)29)25-20-24-11-13-8-17(19(28)26(4)18(13)27(20)5)30-16-7-6-14(22)9-15(16)23/h6-9,11-12,29H,10H2,1-5H3/p+1.
What are the key properties of 6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one?
6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one has a molecular weight of 419.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-2-[(4-hydroxy-4-methylpentan-2-yl)amino]-1,8-dimethylpyrido[2,3-d]pyrimidin-1-ium-7-one is sourced from PubChem (CID 59097232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).