5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile

C18H20N4O — CID 71520896

IUPAC5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(N)n2)ccc1OCC1CCCCC1
InChIInChI=1S/C18H20N4O/c19-11-15-10-14(16-8-9-21-18(20)22-16)6-7-17(15)23-12-13-4-2-1-3-5-13/h6-10,13H,1-5,12H2,(H2,20,21,22)
InChIKeyMVXBMTUWGSJSMC-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.56
Rot. Bonds4

About 5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile

5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile (PubChem CID 71520896) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile
PubChem CID71520896
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(N)n2)ccc1OCC1CCCCC1
InChIInChI=1S/C18H20N4O/c19-11-15-10-14(16-8-9-21-18(20)22-16)6-7-17(15)23-12-13-4-2-1-3-5-13/h6-10,13H,1-5,12H2,(H2,20,21,22)
InChIKeyMVXBMTUWGSJSMC-UHFFFAOYSA-N
XLogP3.56
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile (CID 71520896) is 5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile is N#Cc1cc(-c2ccnc(N)n2)ccc1OCC1CCCCC1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile?
The InChIKey is MVXBMTUWGSJSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c19-11-15-10-14(16-8-9-21-18(20)22-16)6-7-17(15)23-12-13-4-2-1-3-5-13/h6-10,13H,1-5,12H2,(H2,20,21,22).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile?
5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile has a molecular weight of 308.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-(cyclohexylmethoxy)benzonitrile is sourced from PubChem (CID 71520896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).