2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol

C20H19N3O2 — CID 135960780

IUPAC2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol
SMILESC=C(C)COc1ccc(-c2cnc(N)nc2-c2ccccc2O)cc1
InChIInChI=1S/C20H19N3O2/c1-13(2)12-25-15-9-7-14(8-10-15)17-11-22-20(21)23-19(17)16-5-3-4-6-18(16)24/h3-11,24H,1,12H2,2H3,(H2,21,22,23)
InChIKeyOKRKLOLKQILVER-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.05
Rot. Bonds5

About 2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol

2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol (PubChem CID 135960780) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol
PubChem CID135960780
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol
SMILESC=C(C)COc1ccc(-c2cnc(N)nc2-c2ccccc2O)cc1
InChIInChI=1S/C20H19N3O2/c1-13(2)12-25-15-9-7-14(8-10-15)17-11-22-20(21)23-19(17)16-5-3-4-6-18(16)24/h3-11,24H,1,12H2,2H3,(H2,21,22,23)
InChIKeyOKRKLOLKQILVER-UHFFFAOYSA-N
XLogP4.05
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol?
The IUPAC name of 2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol (CID 135960780) is 2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol.
What is the SMILES notation for 2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol?
The canonical SMILES for 2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol is C=C(C)COc1ccc(-c2cnc(N)nc2-c2ccccc2O)cc1.
What is the InChIKey of 2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol?
The InChIKey is OKRKLOLKQILVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-13(2)12-25-15-9-7-14(8-10-15)17-11-22-20(21)23-19(17)16-5-3-4-6-18(16)24/h3-11,24H,1,12H2,2H3,(H2,21,22,23).
What are the key properties of 2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol?
2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol has a molecular weight of 333.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[4-(2-methylprop-2-enoxy)phenyl]pyrimidin-4-yl]phenol is sourced from PubChem (CID 135960780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).