4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol

C21H20BrN5O2 — CID 122513583

IUPAC4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol
SMILESOC1CCC(Oc2c(Br)ccc3cnc(Nc4ccc5nc[nH]c5c4)nc23)CC1
InChIInChI=1S/C21H20BrN5O2/c22-16-7-1-12-10-23-21(26-13-2-8-17-18(9-13)25-11-24-17)27-19(12)20(16)29-15-5-3-14(28)4-6-15/h1-2,7-11,14-15,28H,3-6H2,(H,24,25)(H,23,26,27)
InChIKeyLEOMUFVVARXYAU-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.69
Rot. Bonds4

About 4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol

4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol (PubChem CID 122513583) has the molecular formula C21H20BrN5O2 and a molecular weight of 454.33 g/mol. Its IUPAC name is 4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol
PubChem CID122513583
Molecular FormulaC21H20BrN5O2
Molecular Weight454.33 g/mol
Exact Mass453.08
IUPAC Name4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol
SMILESOC1CCC(Oc2c(Br)ccc3cnc(Nc4ccc5nc[nH]c5c4)nc23)CC1
InChIInChI=1S/C21H20BrN5O2/c22-16-7-1-12-10-23-21(26-13-2-8-17-18(9-13)25-11-24-17)27-19(12)20(16)29-15-5-3-14(28)4-6-15/h1-2,7-11,14-15,28H,3-6H2,(H,24,25)(H,23,26,27)
InChIKeyLEOMUFVVARXYAU-UHFFFAOYSA-N
XLogP4.69
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol?
The IUPAC name of 4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol (CID 122513583) is 4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol.
What is the SMILES notation for 4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol?
The canonical SMILES for 4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol is OC1CCC(Oc2c(Br)ccc3cnc(Nc4ccc5nc[nH]c5c4)nc23)CC1.
What is the InChIKey of 4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol?
The InChIKey is LEOMUFVVARXYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2/c22-16-7-1-12-10-23-21(26-13-2-8-17-18(9-13)25-11-24-17)27-19(12)20(16)29-15-5-3-14(28)4-6-15/h1-2,7-11,14-15,28H,3-6H2,(H,24,25)(H,23,26,27).
What are the key properties of 4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol?
4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol has a molecular weight of 454.33 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 122513583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).