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

C22H24ClN3O — CID 90112112

IUPAC2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
SMILESCCc1cc(Nc2ccc(C(C)(C)CO)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H24ClN3O/c1-4-18-13-20(26-21(25-18)15-6-5-7-17(23)12-15)24-19-10-8-16(9-11-19)22(2,3)14-27/h5-13,27H,4,14H2,1-3H3,(H,24,25,26)
InChIKeyFSOSSLKTUBDKEP-UHFFFAOYSA-N
MW381.91 g/mol
LogP5.37
Rot. Bonds6

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

2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol (PubChem CID 90112112) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
PubChem CID90112112
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
SMILESCCc1cc(Nc2ccc(C(C)(C)CO)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H24ClN3O/c1-4-18-13-20(26-21(25-18)15-6-5-7-17(23)12-15)24-19-10-8-16(9-11-19)22(2,3)14-27/h5-13,27H,4,14H2,1-3H3,(H,24,25,26)
InChIKeyFSOSSLKTUBDKEP-UHFFFAOYSA-N
XLogP5.37
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol (CID 90112112) is 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol is CCc1cc(Nc2ccc(C(C)(C)CO)cc2)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol?
The InChIKey is FSOSSLKTUBDKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-4-18-13-20(26-21(25-18)15-6-5-7-17(23)12-15)24-19-10-8-16(9-11-19)22(2,3)14-27/h5-13,27H,4,14H2,1-3H3,(H,24,25,26).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol?
2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol has a molecular weight of 381.91 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 90112112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).