4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile

C21H27N5O — CID 135399698

IUPAC4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile
SMILESCC(C)CCc1cccc(O)c1-c1nc(N)c(C#N)c(C2CCCNC2)n1
InChIInChI=1S/C21H27N5O/c1-13(2)8-9-14-5-3-7-17(27)18(14)21-25-19(15-6-4-10-24-12-15)16(11-22)20(23)26-21/h3,5,7,13,15,24,27H,4,6,8-10,12H2,1-2H3,(H2,23,25,26)
InChIKeyKVMUWAGBZKXSIL-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.36
Rot. Bonds5

About 4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile

4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile (PubChem CID 135399698) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile
PubChem CID135399698
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile
SMILESCC(C)CCc1cccc(O)c1-c1nc(N)c(C#N)c(C2CCCNC2)n1
InChIInChI=1S/C21H27N5O/c1-13(2)8-9-14-5-3-7-17(27)18(14)21-25-19(15-6-4-10-24-12-15)16(11-22)20(23)26-21/h3,5,7,13,15,24,27H,4,6,8-10,12H2,1-2H3,(H2,23,25,26)
InChIKeyKVMUWAGBZKXSIL-UHFFFAOYSA-N
XLogP3.36
TPSA107.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile (CID 135399698) is 4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile is CC(C)CCc1cccc(O)c1-c1nc(N)c(C#N)c(C2CCCNC2)n1.
What is the InChIKey of 4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile?
The InChIKey is KVMUWAGBZKXSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-13(2)8-9-14-5-3-7-17(27)18(14)21-25-19(15-6-4-10-24-12-15)16(11-22)20(23)26-21/h3,5,7,13,15,24,27H,4,6,8-10,12H2,1-2H3,(H2,23,25,26).
What are the key properties of 4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile?
4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile has a molecular weight of 365.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 135399698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).