5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile

C18H21N11O2 — CID 58106198

IUPAC5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESCNc1nc(NCCO)nc(NCCO)c1/N=N/c1c(C#N)cnn1-c1ccccn1
InChIInChI=1S/C18H21N11O2/c1-20-15-14(16(22-6-8-30)26-18(25-15)23-7-9-31)27-28-17-12(10-19)11-24-29(17)13-4-2-3-5-21-13/h2-5,11,30-31H,6-9H2,1H3,(H3,20,22,23,25,26)/b28-27+
InChIKeyVPIQPGLMBGWRCJ-BYYHNAKLSA-N
MW423.44 g/mol
LogP1.19
Rot. Bonds10

About 5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile

5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (PubChem CID 58106198) has the molecular formula C18H21N11O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
PubChem CID58106198
Molecular FormulaC18H21N11O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESCNc1nc(NCCO)nc(NCCO)c1/N=N/c1c(C#N)cnn1-c1ccccn1
InChIInChI=1S/C18H21N11O2/c1-20-15-14(16(22-6-8-30)26-18(25-15)23-7-9-31)27-28-17-12(10-19)11-24-29(17)13-4-2-3-5-21-13/h2-5,11,30-31H,6-9H2,1H3,(H3,20,22,23,25,26)/b28-27+
InChIKeyVPIQPGLMBGWRCJ-BYYHNAKLSA-N
XLogP1.19
TPSA181.55 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (CID 58106198) is 5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is CNc1nc(NCCO)nc(NCCO)c1/N=N/c1c(C#N)cnn1-c1ccccn1.
What is the InChIKey of 5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The InChIKey is VPIQPGLMBGWRCJ-BYYHNAKLSA-N. The full InChI is InChI=1S/C18H21N11O2/c1-20-15-14(16(22-6-8-30)26-18(25-15)23-7-9-31)27-28-17-12(10-19)11-24-29(17)13-4-2-3-5-21-13/h2-5,11,30-31H,6-9H2,1H3,(H3,20,22,23,25,26)/b28-27+.
What are the key properties of 5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile has a molecular weight of 423.44 g/mol, XLogP of 1.19, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-bis(2-hydroxyethylamino)-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 58106198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).