N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide

C23H22BrN5O3 — CID 87899713

IUPACN-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide
SMILESCOc1cc2c(cc1Oc1ccnc(N(C)C=O)c1)nc(Nc1ccc(Br)c(C)c1)n2C
InChIInChI=1S/C23H22BrN5O3/c1-14-9-15(5-6-17(14)24)26-23-27-18-11-21(20(31-4)12-19(18)29(23)3)32-16-7-8-25-22(10-16)28(2)13-30/h5-13H,1-4H3,(H,26,27)
InChIKeyOXIHYOFHGPIBCM-UHFFFAOYSA-N
MW496.37 g/mol
LogP5.18
Rot. Bonds7

About N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide

N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide (PubChem CID 87899713) has the molecular formula C23H22BrN5O3 and a molecular weight of 496.37 g/mol. Its IUPAC name is N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide.

Molecular Properties

Compound NameN-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide
PubChem CID87899713
Molecular FormulaC23H22BrN5O3
Molecular Weight496.37 g/mol
Exact Mass495.09
IUPAC NameN-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide
SMILESCOc1cc2c(cc1Oc1ccnc(N(C)C=O)c1)nc(Nc1ccc(Br)c(C)c1)n2C
InChIInChI=1S/C23H22BrN5O3/c1-14-9-15(5-6-17(14)24)26-23-27-18-11-21(20(31-4)12-19(18)29(23)3)32-16-7-8-25-22(10-16)28(2)13-30/h5-13H,1-4H3,(H,26,27)
InChIKeyOXIHYOFHGPIBCM-UHFFFAOYSA-N
XLogP5.18
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.37
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide?
The IUPAC name of N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide (CID 87899713) is N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide.
What is the SMILES notation for N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide?
The canonical SMILES for N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide is COc1cc2c(cc1Oc1ccnc(N(C)C=O)c1)nc(Nc1ccc(Br)c(C)c1)n2C.
What is the InChIKey of N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide?
The InChIKey is OXIHYOFHGPIBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O3/c1-14-9-15(5-6-17(14)24)26-23-27-18-11-21(20(31-4)12-19(18)29(23)3)32-16-7-8-25-22(10-16)28(2)13-30/h5-13H,1-4H3,(H,26,27).
What are the key properties of N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide?
N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide has a molecular weight of 496.37 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-methylformamide is sourced from PubChem (CID 87899713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).