N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide

C22H20BrClN6O — CID 134178120

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)[nH]c1Br
InChIInChI=1S/C22H20BrClN6O/c1-11-5-18(25)28-12(2)16(11)10-27-22(31)20-21(23)30-19(29-20)7-13-3-4-17-14(6-13)8-15(24)9-26-17/h3-6,8-9H,7,10H2,1-2H3,(H2,25,28)(H,27,31)(H,29,30)
InChIKeyXEFKTWYRQYYWNW-UHFFFAOYSA-N
MW499.80 g/mol
LogP4.49
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide (PubChem CID 134178120) has the molecular formula C22H20BrClN6O and a molecular weight of 499.80 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide
PubChem CID134178120
Molecular FormulaC22H20BrClN6O
Molecular Weight499.80 g/mol
Exact Mass498.06
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)[nH]c1Br
InChIInChI=1S/C22H20BrClN6O/c1-11-5-18(25)28-12(2)16(11)10-27-22(31)20-21(23)30-19(29-20)7-13-3-4-17-14(6-13)8-15(24)9-26-17/h3-6,8-9H,7,10H2,1-2H3,(H2,25,28)(H,27,31)(H,29,30)
InChIKeyXEFKTWYRQYYWNW-UHFFFAOYSA-N
XLogP4.49
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.80
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide (CID 134178120) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)[nH]c1Br.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide?
The InChIKey is XEFKTWYRQYYWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN6O/c1-11-5-18(25)28-12(2)16(11)10-27-22(31)20-21(23)30-19(29-20)7-13-3-4-17-14(6-13)8-15(24)9-26-17/h3-6,8-9H,7,10H2,1-2H3,(H2,25,28)(H,27,31)(H,29,30).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide has a molecular weight of 499.80 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-4-carboxamide is sourced from PubChem (CID 134178120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).