2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol

C23H25ClN2O — CID 90113009

IUPAC2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol
SMILESCCc1cc(Cc2ccc(C(C)(C)CO)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H25ClN2O/c1-4-20-14-21(26-22(25-20)17-6-5-7-19(24)13-17)12-16-8-10-18(11-9-16)23(2,3)15-27/h5-11,13-14,27H,4,12,15H2,1-3H3
InChIKeyYVRYKVOYHXWSTE-UHFFFAOYSA-N
MW380.92 g/mol
LogP5.22
Rot. Bonds6

About 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol

2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol (PubChem CID 90113009) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol
PubChem CID90113009
Molecular FormulaC23H25ClN2O
Molecular Weight380.92 g/mol
Exact Mass380.17
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol
SMILESCCc1cc(Cc2ccc(C(C)(C)CO)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H25ClN2O/c1-4-20-14-21(26-22(25-20)17-6-5-7-19(24)13-17)12-16-8-10-18(11-9-16)23(2,3)15-27/h5-11,13-14,27H,4,12,15H2,1-3H3
InChIKeyYVRYKVOYHXWSTE-UHFFFAOYSA-N
XLogP5.22
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol (CID 90113009) is 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol is CCc1cc(Cc2ccc(C(C)(C)CO)cc2)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol?
The InChIKey is YVRYKVOYHXWSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O/c1-4-20-14-21(26-22(25-20)17-6-5-7-19(24)13-17)12-16-8-10-18(11-9-16)23(2,3)15-27/h5-11,13-14,27H,4,12,15H2,1-3H3.
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol?
2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol has a molecular weight of 380.92 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl]phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 90113009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).