3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one

C16H14Cl2N4O3 — CID 146345867

IUPAC3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one
SMILESCc1c(O)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O
InChIInChI=1S/C16H14Cl2N4O3/c1-8-15(23)19-9(2)22(16(8)24)10-4-5-11(14(18)13(10)17)25-12-6-7-21(3)20-12/h4-7,23H,1-3H3
InChIKeyZANFITSZOQEYEB-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.39
Rot. Bonds3

About 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one

3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one (PubChem CID 146345867) has the molecular formula C16H14Cl2N4O3 and a molecular weight of 381.22 g/mol. Its IUPAC name is 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one
PubChem CID146345867
Molecular FormulaC16H14Cl2N4O3
Molecular Weight381.22 g/mol
Exact Mass380.04
IUPAC Name3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one
SMILESCc1c(O)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O
InChIInChI=1S/C16H14Cl2N4O3/c1-8-15(23)19-9(2)22(16(8)24)10-4-5-11(14(18)13(10)17)25-12-6-7-21(3)20-12/h4-7,23H,1-3H3
InChIKeyZANFITSZOQEYEB-UHFFFAOYSA-N
XLogP3.39
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one (CID 146345867) is 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one is Cc1c(O)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O.
What is the InChIKey of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one?
The InChIKey is ZANFITSZOQEYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O3/c1-8-15(23)19-9(2)22(16(8)24)10-4-5-11(14(18)13(10)17)25-12-6-7-21(3)20-12/h4-7,23H,1-3H3.
What are the key properties of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one?
3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one has a molecular weight of 381.22 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-6-hydroxy-2,5-dimethylpyrimidin-4-one is sourced from PubChem (CID 146345867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).