1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol

C20H19ClN2O — CID 135006850

IUPAC1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol
SMILESOC(CCl)CCc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H19ClN2O/c21-14-18(24)12-11-17-13-19(15-7-3-1-4-8-15)23-20(22-17)16-9-5-2-6-10-16/h1-10,13,18,24H,11-12,14H2
InChIKeyAAYNLQZADGEMES-UHFFFAOYSA-N
MW338.84 g/mol
LogP4.34
Rot. Bonds6

About 1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol

1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol (PubChem CID 135006850) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is 1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol.

Molecular Properties

Compound Name1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol
PubChem CID135006850
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol
SMILESOC(CCl)CCc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H19ClN2O/c21-14-18(24)12-11-17-13-19(15-7-3-1-4-8-15)23-20(22-17)16-9-5-2-6-10-16/h1-10,13,18,24H,11-12,14H2
InChIKeyAAYNLQZADGEMES-UHFFFAOYSA-N
XLogP4.34
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol?
The IUPAC name of 1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol (CID 135006850) is 1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol.
What is the SMILES notation for 1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol?
The canonical SMILES for 1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol is OC(CCl)CCc1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol?
The InChIKey is AAYNLQZADGEMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c21-14-18(24)12-11-17-13-19(15-7-3-1-4-8-15)23-20(22-17)16-9-5-2-6-10-16/h1-10,13,18,24H,11-12,14H2.
What are the key properties of 1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol?
1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol has a molecular weight of 338.84 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2,6-diphenylpyrimidin-4-yl)butan-2-ol is sourced from PubChem (CID 135006850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).