3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol

C22H18N8O — CID 46893621

IUPAC3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol
SMILESCc1nc(Nc2ncccn2)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C22H18N8O/c1-14-25-19(29-21-23-10-5-11-24-21)13-20(26-14)30-18-9-3-2-8-17(18)28-22(30)27-15-6-4-7-16(31)12-15/h2-13,31H,1H3,(H,27,28)(H,23,24,25,26,29)
InChIKeyFPKNPBAOEULWIT-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.11
Rot. Bonds5

About 3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol

3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol (PubChem CID 46893621) has the molecular formula C22H18N8O and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol
PubChem CID46893621
Molecular FormulaC22H18N8O
Molecular Weight410.44 g/mol
Exact Mass410.16
IUPAC Name3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol
SMILESCc1nc(Nc2ncccn2)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C22H18N8O/c1-14-25-19(29-21-23-10-5-11-24-21)13-20(26-14)30-18-9-3-2-8-17(18)28-22(30)27-15-6-4-7-16(31)12-15/h2-13,31H,1H3,(H,27,28)(H,23,24,25,26,29)
InChIKeyFPKNPBAOEULWIT-UHFFFAOYSA-N
XLogP4.11
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

CID 9861462
CID 9861462
CID 46861592
CID 46861592
CID 54761308
CID 54761308
CID 9547983
CID 9547983
CID 50990922
CID 50990922
CID 5328438
CID 5328438
CID 10826756
CID 10826756
CID 21988220
CID 21988220
CID 21988310
CID 21988310
CID 44385797
CID 44385797
CID 46892970
CID 46892970
CID 46892971
CID 46892971

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol?
The IUPAC name of 3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol (CID 46893621) is 3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol.
What is the SMILES notation for 3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol?
The canonical SMILES for 3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol is Cc1nc(Nc2ncccn2)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1.
What is the InChIKey of 3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol?
The InChIKey is FPKNPBAOEULWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O/c1-14-25-19(29-21-23-10-5-11-24-21)13-20(26-14)30-18-9-3-2-8-17(18)28-22(30)27-15-6-4-7-16(31)12-15/h2-13,31H,1H3,(H,27,28)(H,23,24,25,26,29).
What are the key properties of 3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol?
3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol has a molecular weight of 410.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol is sourced from PubChem (CID 46893621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).