4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol

C17H10Cl2N4O2 — CID 27101988

IUPAC4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol
SMILESOc1ccc(Cl)cc1Nc1ncc(-c2nc3cc(Cl)ccc3o2)cn1
InChIInChI=1S/C17H10Cl2N4O2/c18-10-1-3-14(24)12(5-10)23-17-20-7-9(8-21-17)16-22-13-6-11(19)2-4-15(13)25-16/h1-8,24H,(H,20,21,23)
InChIKeyPINFGWPDXCOTGL-UHFFFAOYSA-N
MW373.20 g/mol
LogP5.04
Rot. Bonds3

About 4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol

4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol (PubChem CID 27101988) has the molecular formula C17H10Cl2N4O2 and a molecular weight of 373.20 g/mol. Its IUPAC name is 4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol
PubChem CID27101988
Molecular FormulaC17H10Cl2N4O2
Molecular Weight373.20 g/mol
Exact Mass372.02
IUPAC Name4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol
SMILESOc1ccc(Cl)cc1Nc1ncc(-c2nc3cc(Cl)ccc3o2)cn1
InChIInChI=1S/C17H10Cl2N4O2/c18-10-1-3-14(24)12(5-10)23-17-20-7-9(8-21-17)16-22-13-6-11(19)2-4-15(13)25-16/h1-8,24H,(H,20,21,23)
InChIKeyPINFGWPDXCOTGL-UHFFFAOYSA-N
XLogP5.04
TPSA84.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.20
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol?
The IUPAC name of 4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol (CID 27101988) is 4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol is Oc1ccc(Cl)cc1Nc1ncc(-c2nc3cc(Cl)ccc3o2)cn1.
What is the InChIKey of 4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol?
The InChIKey is PINFGWPDXCOTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N4O2/c18-10-1-3-14(24)12(5-10)23-17-20-7-9(8-21-17)16-22-13-6-11(19)2-4-15(13)25-16/h1-8,24H,(H,20,21,23).
What are the key properties of 4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol?
4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol has a molecular weight of 373.20 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 27101988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).