4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile

C16H17N5O2 — CID 135427928

IUPAC4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(-c2cc(O)ccc2O)nc1C1CCCNC1
InChIInChI=1S/C16H17N5O2/c17-7-12-14(9-2-1-5-19-8-9)20-16(21-15(12)18)11-6-10(22)3-4-13(11)23/h3-4,6,9,19,22-23H,1-2,5,8H2,(H2,18,20,21)
InChIKeyXVIBTVSQINBTLV-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.48
Rot. Bonds2

About 4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile

4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile (PubChem CID 135427928) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile
PubChem CID135427928
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(-c2cc(O)ccc2O)nc1C1CCCNC1
InChIInChI=1S/C16H17N5O2/c17-7-12-14(9-2-1-5-19-8-9)20-16(21-15(12)18)11-6-10(22)3-4-13(11)23/h3-4,6,9,19,22-23H,1-2,5,8H2,(H2,18,20,21)
InChIKeyXVIBTVSQINBTLV-UHFFFAOYSA-N
XLogP1.48
TPSA128.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile (CID 135427928) is 4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile is N#Cc1c(N)nc(-c2cc(O)ccc2O)nc1C1CCCNC1.
What is the InChIKey of 4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile?
The InChIKey is XVIBTVSQINBTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c17-7-12-14(9-2-1-5-19-8-9)20-16(21-15(12)18)11-6-10(22)3-4-13(11)23/h3-4,6,9,19,22-23H,1-2,5,8H2,(H2,18,20,21).
What are the key properties of 4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile?
4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile has a molecular weight of 311.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,5-dihydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 135427928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).