4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one

C20H17N5O2 — CID 171345780

IUPAC4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1c1cc(-c2ccc(O)cc2)nc(N)n1
InChIInChI=1S/C20H17N5O2/c1-12-18(19(27)25(24-12)14-5-3-2-4-6-14)17-11-16(22-20(21)23-17)13-7-9-15(26)10-8-13/h2-11,18,26H,1H3,(H2,21,22,23)
InChIKeyPQQOHHMYURNBEH-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.94
Rot. Bonds3

About 4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one

4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 171345780) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID171345780
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1c1cc(-c2ccc(O)cc2)nc(N)n1
InChIInChI=1S/C20H17N5O2/c1-12-18(19(27)25(24-12)14-5-3-2-4-6-14)17-11-16(22-20(21)23-17)13-7-9-15(26)10-8-13/h2-11,18,26H,1H3,(H2,21,22,23)
InChIKeyPQQOHHMYURNBEH-UHFFFAOYSA-N
XLogP2.94
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 171345780) is 4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1c1cc(-c2ccc(O)cc2)nc(N)n1.
What is the InChIKey of 4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is PQQOHHMYURNBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-12-18(19(27)25(24-12)14-5-3-2-4-6-14)17-11-16(22-20(21)23-17)13-7-9-15(26)10-8-13/h2-11,18,26H,1H3,(H2,21,22,23).
What are the key properties of 4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 359.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(4-hydroxyphenyl)pyrimidin-4-yl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 171345780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).