3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol

C16H20N2O2 — CID 70978592

IUPAC3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol
SMILESCc1cccc(CC2=NC(O)=C(O)CN2C2CCC2)c1
InChIInChI=1S/C16H20N2O2/c1-11-4-2-5-12(8-11)9-15-17-16(20)14(19)10-18(15)13-6-3-7-13/h2,4-5,8,13,19-20H,3,6-7,9-10H2,1H3
InChIKeyXIUQETHRLOVSER-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.09
Rot. Bonds3

About 3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol

3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol (PubChem CID 70978592) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol.

Molecular Properties

Compound Name3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol
PubChem CID70978592
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol
SMILESCc1cccc(CC2=NC(O)=C(O)CN2C2CCC2)c1
InChIInChI=1S/C16H20N2O2/c1-11-4-2-5-12(8-11)9-15-17-16(20)14(19)10-18(15)13-6-3-7-13/h2,4-5,8,13,19-20H,3,6-7,9-10H2,1H3
InChIKeyXIUQETHRLOVSER-UHFFFAOYSA-N
XLogP3.09
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol?
The IUPAC name of 3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol (CID 70978592) is 3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol.
What is the SMILES notation for 3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol?
The canonical SMILES for 3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol is Cc1cccc(CC2=NC(O)=C(O)CN2C2CCC2)c1.
What is the InChIKey of 3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol?
The InChIKey is XIUQETHRLOVSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-4-2-5-12(8-11)9-15-17-16(20)14(19)10-18(15)13-6-3-7-13/h2,4-5,8,13,19-20H,3,6-7,9-10H2,1H3.
What are the key properties of 3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol?
3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol has a molecular weight of 272.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[(3-methylphenyl)methyl]-4H-pyrimidine-5,6-diol is sourced from PubChem (CID 70978592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).