6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione

C19H13ClN4O3 — CID 500944

IUPAC6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3[nH]c(-c4cccnc4)nc3C2=O)cc1
InChIInChI=1S/C19H13ClN4O3/c1-27-12-6-4-11(5-7-12)22-14-13(20)17(25)15-16(18(14)26)24-19(23-15)10-3-2-8-21-9-10/h2-9,22H,1H3,(H,23,24)
InChIKeyVWNXAJXKEBEAOO-UHFFFAOYSA-N
MW380.79 g/mol
LogP3.42
Rot. Bonds4

About 6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione

6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione (PubChem CID 500944) has the molecular formula C19H13ClN4O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is 6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione.

Molecular Properties

Compound Name6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione
PubChem CID500944
Molecular FormulaC19H13ClN4O3
Molecular Weight380.79 g/mol
Exact Mass380.07
IUPAC Name6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3[nH]c(-c4cccnc4)nc3C2=O)cc1
InChIInChI=1S/C19H13ClN4O3/c1-27-12-6-4-11(5-7-12)22-14-13(20)17(25)15-16(18(14)26)24-19(23-15)10-3-2-8-21-9-10/h2-9,22H,1H3,(H,23,24)
InChIKeyVWNXAJXKEBEAOO-UHFFFAOYSA-N
XLogP3.42
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione
CID 44588101
6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione
CID 10335823
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione
CID 12620326
3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]pyridine
CID 174519203
2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one
CID 22433028
6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione
CID 165129352
3-[5-(2,3-dichlorophenyl)-4-phenyl-1H-imidazol-2-yl]pyridine
CID 150000034
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
CID 138608771
6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione
CID 10336650
2,7-bis[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one
CID 6617735
N-(4-methoxyphenyl)-6-phenyl-2-pyridin-3-ylpyrimidin-4-amine
CID 3378255

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione?
The IUPAC name of 6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione (CID 500944) is 6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione.
What is the SMILES notation for 6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione?
The canonical SMILES for 6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione is COc1ccc(NC2=C(Cl)C(=O)c3[nH]c(-c4cccnc4)nc3C2=O)cc1.
What is the InChIKey of 6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione?
The InChIKey is VWNXAJXKEBEAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3/c1-27-12-6-4-11(5-7-12)22-14-13(20)17(25)15-16(18(14)26)24-19(23-15)10-3-2-8-21-9-10/h2-9,22H,1H3,(H,23,24).
What are the key properties of 6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione?
6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione has a molecular weight of 380.79 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione is sourced from PubChem (CID 500944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).