2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine

C22H19ClF2N6O2 — CID 129227555

IUPAC2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine
SMILESCn1c(NCc2c(F)cc(Oc3ncc(Cl)cn3)cc2F)nc2ccc(NC3COC3)cc21
InChIInChI=1S/C22H19ClF2N6O2/c1-31-20-4-13(29-14-10-32-11-14)2-3-19(20)30-21(31)26-9-16-17(24)5-15(6-18(16)25)33-22-27-7-12(23)8-28-22/h2-8,14,29H,9-11H2,1H3,(H,26,30)
InChIKeyJNVRRQWFICWLGF-UHFFFAOYSA-N
MW472.88 g/mol
LogP4.51
Rot. Bonds7

About 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine

2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine (PubChem CID 129227555) has the molecular formula C22H19ClF2N6O2 and a molecular weight of 472.88 g/mol. Its IUPAC name is 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine
PubChem CID129227555
Molecular FormulaC22H19ClF2N6O2
Molecular Weight472.88 g/mol
Exact Mass472.12
IUPAC Name2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine
SMILESCn1c(NCc2c(F)cc(Oc3ncc(Cl)cn3)cc2F)nc2ccc(NC3COC3)cc21
InChIInChI=1S/C22H19ClF2N6O2/c1-31-20-4-13(29-14-10-32-11-14)2-3-19(20)30-21(31)26-9-16-17(24)5-15(6-18(16)25)33-22-27-7-12(23)8-28-22/h2-8,14,29H,9-11H2,1H3,(H,26,30)
InChIKeyJNVRRQWFICWLGF-UHFFFAOYSA-N
XLogP4.51
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine (CID 129227555) is 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine is Cn1c(NCc2c(F)cc(Oc3ncc(Cl)cn3)cc2F)nc2ccc(NC3COC3)cc21.
What is the InChIKey of 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine?
The InChIKey is JNVRRQWFICWLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6O2/c1-31-20-4-13(29-14-10-32-11-14)2-3-19(20)30-21(31)26-9-16-17(24)5-15(6-18(16)25)33-22-27-7-12(23)8-28-22/h2-8,14,29H,9-11H2,1H3,(H,26,30).
What are the key properties of 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine?
2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine has a molecular weight of 472.88 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2,6-difluorophenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine is sourced from PubChem (CID 129227555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).