N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide

C18H20FN5O3 — CID 155137890

IUPACN-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide
SMILESCOc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(OC)c3C)c2c1
InChIInChI=1S/C18H20FN5O3/c1-11-14(21-9-22-18(11)27-3)8-24-10-23-16-13(17(25)20-5-4-19)6-12(26-2)7-15(16)24/h6-7,9-10H,4-5,8H2,1-3H3,(H,20,25)
InChIKeySIISRXVIHZWTCL-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.90
Rot. Bonds7

About N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide

N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide (PubChem CID 155137890) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide
PubChem CID155137890
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC NameN-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide
SMILESCOc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(OC)c3C)c2c1
InChIInChI=1S/C18H20FN5O3/c1-11-14(21-9-22-18(11)27-3)8-24-10-23-16-13(17(25)20-5-4-19)6-12(26-2)7-15(16)24/h6-7,9-10H,4-5,8H2,1-3H3,(H,20,25)
InChIKeySIISRXVIHZWTCL-UHFFFAOYSA-N
XLogP1.90
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide (CID 155137890) is N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide is COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(OC)c3C)c2c1.
What is the InChIKey of N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide?
The InChIKey is SIISRXVIHZWTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-11-14(21-9-22-18(11)27-3)8-24-10-23-16-13(17(25)20-5-4-19)6-12(26-2)7-15(16)24/h6-7,9-10H,4-5,8H2,1-3H3,(H,20,25).
What are the key properties of N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide?
N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide has a molecular weight of 373.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 155137890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).