4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol

C19H20N6O — CID 18545602

IUPAC4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol
SMILESOc1ccc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)cc1
InChIInChI=1S/C19H20N6O/c26-16-4-2-15(3-5-16)23-19-21-8-7-17(24-19)14-1-6-18(22-13-14)25-11-9-20-10-12-25/h1-8,13,20,26H,9-12H2,(H,21,23,24)
InChIKeyXZIOIZAZMOWQKC-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.40
Rot. Bonds4

About 4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol

4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol (PubChem CID 18545602) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol
PubChem CID18545602
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol
SMILESOc1ccc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)cc1
InChIInChI=1S/C19H20N6O/c26-16-4-2-15(3-5-16)23-19-21-8-7-17(24-19)14-1-6-18(22-13-14)25-11-9-20-10-12-25/h1-8,13,20,26H,9-12H2,(H,21,23,24)
InChIKeyXZIOIZAZMOWQKC-UHFFFAOYSA-N
XLogP2.40
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.40
H-Bond Donors ≤ 53
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-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol?
The IUPAC name of 4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol (CID 18545602) is 4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol is Oc1ccc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)cc1.
What is the InChIKey of 4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol?
The InChIKey is XZIOIZAZMOWQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c26-16-4-2-15(3-5-16)23-19-21-8-7-17(24-19)14-1-6-18(22-13-14)25-11-9-20-10-12-25/h1-8,13,20,26H,9-12H2,(H,21,23,24).
What are the key properties of 4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol?
4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol has a molecular weight of 348.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 18545602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).