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

C19H18ClN5O3 — CID 135386197

IUPACmethyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C19H18ClN5O3/c1-24-15-6-5-12(23-14-7-8-22-18(20)13(14)11-21)10-16(15)25(19(24)27)9-3-4-17(26)28-2/h5-8,10H,3-4,9H2,1-2H3,(H,22,23)
InChIKeyLTBNRGAJZWSLPN-UHFFFAOYSA-N
MW399.84 g/mol
LogP2.96
Rot. Bonds6

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

methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate (PubChem CID 135386197) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate
PubChem CID135386197
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Namemethyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C19H18ClN5O3/c1-24-15-6-5-12(23-14-7-8-22-18(20)13(14)11-21)10-16(15)25(19(24)27)9-3-4-17(26)28-2/h5-8,10H,3-4,9H2,1-2H3,(H,22,23)
InChIKeyLTBNRGAJZWSLPN-UHFFFAOYSA-N
XLogP2.96
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.96
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]butanoate?
The IUPAC name of methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate (CID 135386197) is methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate?
The canonical SMILES for methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate is COC(=O)CCCn1c(=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]butanoate?
The InChIKey is LTBNRGAJZWSLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-24-15-6-5-12(23-14-7-8-22-18(20)13(14)11-21)10-16(15)25(19(24)27)9-3-4-17(26)28-2/h5-8,10H,3-4,9H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate?
methyl 4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]butanoate has a molecular weight of 399.84 g/mol, XLogP of 2.96, 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]butanoate is sourced from PubChem (CID 135386197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).