3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol

C22H18N8O — CID 46893619

IUPAC3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol
SMILESCc1nc(Nc2cncnc2)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C22H18N8O/c1-14-25-20(27-16-11-23-13-24-12-16)10-21(26-14)30-19-8-3-2-7-18(19)29-22(30)28-15-5-4-6-17(31)9-15/h2-13,31H,1H3,(H,28,29)(H,25,26,27)
InChIKeyXQCXYKWNILOTHS-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.11
Rot. Bonds5

About 3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol

3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol (PubChem CID 46893619) has the molecular formula C22H18N8O and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol
PubChem CID46893619
Molecular FormulaC22H18N8O
Molecular Weight410.44 g/mol
Exact Mass410.16
IUPAC Name3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol
SMILESCc1nc(Nc2cncnc2)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C22H18N8O/c1-14-25-20(27-16-11-23-13-24-12-16)10-21(26-14)30-19-8-3-2-7-18(19)29-22(30)28-15-5-4-6-17(31)9-15/h2-13,31H,1H3,(H,28,29)(H,25,26,27)
InChIKeyXQCXYKWNILOTHS-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

6-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]pyridin-3-ol
CID 9861462
5-(1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-1H-benzo[d]imidazol-2-ylamino)benzene-1,3-diol
CID 46861592
3-[[9-Cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol
CID 54761308
3-{[2-(1H-Benzimidazol-1-YL)-6-{[2-(diethylamino)ethyl]amino}pyrimidin-4-YL]amino}-4-methylphenol
CID 9547983
[(4-{2-[(3-Hydroxyphenyl)amino]-1h-Benzimidazol-1-Yl}-1,3,5-Triazin-2-Yl)amino]acetonitrile
CID 50990922
1-Phenylbenzimidazole deriv. 27
CID 5328438
4-(4-Methylpiperazin-1-yl)pyrrolo[1,2-a]quinoxalin-7-ol
CID 10826756
N*2*-(4-Amino-cyclohexyl)-9-ethyl-N*6*-(3-methoxy-phenyl)-9H-purine-2,6-diamine
CID 21988220
N*2*-(2-Amino-ethyl)-9-ethyl-N*6*-(3-methoxy-phenyl)-9H-purine-2,6-diamine
CID 21988310
N*2*-((1R,2S)-2-Amino-cyclohexyl)-9-ethyl-N*6*-(3-methoxy-phenyl)-9H-purine-2,6-diamine
CID 44385797
3-((1-(4-Amino-6-methyl-1,3,5-triazin-2-yl)-1h-benzimidazol-2-yl)amino)phenol
CID 46892970
2-(4-(2-(3-hydroxyphenylamino)-1H-benzo[d]imidazol-1-yl)-6-methyl-1,3,5-triazin-2-ylamino)acetonitrile
CID 46892971

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol?
The IUPAC name of 3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol (CID 46893619) is 3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol.
What is the SMILES notation for 3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol?
The canonical SMILES for 3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol is Cc1nc(Nc2cncnc2)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1.
What is the InChIKey of 3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol?
The InChIKey is XQCXYKWNILOTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O/c1-14-25-20(27-16-11-23-13-24-12-16)10-21(26-14)30-19-8-3-2-7-18(19)29-22(30)28-15-5-4-6-17(31)9-15/h2-13,31H,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-[[1-[2-methyl-6-(pyrimidin-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol?
3-[[1-[2-methyl-6-(pyrimidin-5-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-5-ylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenol is sourced from PubChem (CID 46893619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).