3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one

C21H26ClN5O3 — CID 123492958

IUPAC3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(C(O)Nc3cncc(Cl)n3)CC1)c(=O)n2C
InChIInChI=1S/C21H26ClN5O3/c1-26-16-8-7-15(30-2)9-17(16)27(21(26)29)12-13-3-5-14(6-4-13)20(28)25-19-11-23-10-18(22)24-19/h7-11,13-14,20,28H,3-6,12H2,1-2H3,(H,24,25)
InChIKeyCNDROGMOTVRYOT-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.03
Rot. Bonds6

About 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one

3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (PubChem CID 123492958) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
PubChem CID123492958
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(C(O)Nc3cncc(Cl)n3)CC1)c(=O)n2C
InChIInChI=1S/C21H26ClN5O3/c1-26-16-8-7-15(30-2)9-17(16)27(21(26)29)12-13-3-5-14(6-4-13)20(28)25-19-11-23-10-18(22)24-19/h7-11,13-14,20,28H,3-6,12H2,1-2H3,(H,24,25)
InChIKeyCNDROGMOTVRYOT-UHFFFAOYSA-N
XLogP3.03
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The IUPAC name of 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (CID 123492958) is 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is COc1ccc2c(c1)n(CC1CCC(C(O)Nc3cncc(Cl)n3)CC1)c(=O)n2C.
What is the InChIKey of 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The InChIKey is CNDROGMOTVRYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-26-16-8-7-15(30-2)9-17(16)27(21(26)29)12-13-3-5-14(6-4-13)20(28)25-19-11-23-10-18(22)24-19/h7-11,13-14,20,28H,3-6,12H2,1-2H3,(H,24,25).
What are the key properties of 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one has a molecular weight of 431.92 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(6-chloropyrazin-2-yl)amino]-hydroxymethyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is sourced from PubChem (CID 123492958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).