methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate

C20H20ClN5O3 — CID 135385844

IUPACmethyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C20H20ClN5O3/c1-12(19(27)29-3)7-9-26-17-10-13(4-5-16(17)25(2)20(26)28)24-15-6-8-23-18(21)14(15)11-22/h4-6,8,10,12H,7,9H2,1-3H3,(H,23,24)
InChIKeyFAFZQVRTOCIABQ-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.20
Rot. Bonds6

About methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate

methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate (PubChem CID 135385844) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
PubChem CID135385844
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Namemethyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C20H20ClN5O3/c1-12(19(27)29-3)7-9-26-17-10-13(4-5-16(17)25(2)20(26)28)24-15-6-8-23-18(21)14(15)11-22/h4-6,8,10,12H,7,9H2,1-3H3,(H,23,24)
InChIKeyFAFZQVRTOCIABQ-UHFFFAOYSA-N
XLogP3.20
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
The IUPAC name of methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate (CID 135385844) is methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate.
What is the SMILES notation for methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
The canonical SMILES for methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate is COC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21.
What is the InChIKey of methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
The InChIKey is FAFZQVRTOCIABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-12(19(27)29-3)7-9-26-17-10-13(4-5-16(17)25(2)20(26)28)24-15-6-8-23-18(21)14(15)11-22/h4-6,8,10,12H,7,9H2,1-3H3,(H,23,24).
What are the key properties of methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?
methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate has a molecular weight of 413.87 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate is sourced from PubChem (CID 135385844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).