2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol

C25H31N3O — CID 118443820

IUPAC2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol
SMILESCC(C)(C)c1ccc(-c2ccc(C(O)(Cc3cncnc3)C(C)(C)C)nc2)cc1
InChIInChI=1S/C25H31N3O/c1-23(2,3)21-10-7-19(8-11-21)20-9-12-22(28-16-20)25(29,24(4,5)6)13-18-14-26-17-27-15-18/h7-12,14-17,29H,13H2,1-6H3
InChIKeyBBHMIALTLHNXAF-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.31
Rot. Bonds4

About 2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol

2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol (PubChem CID 118443820) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol.

Molecular Properties

Compound Name2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol
PubChem CID118443820
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol
SMILESCC(C)(C)c1ccc(-c2ccc(C(O)(Cc3cncnc3)C(C)(C)C)nc2)cc1
InChIInChI=1S/C25H31N3O/c1-23(2,3)21-10-7-19(8-11-21)20-9-12-22(28-16-20)25(29,24(4,5)6)13-18-14-26-17-27-15-18/h7-12,14-17,29H,13H2,1-6H3
InChIKeyBBHMIALTLHNXAF-UHFFFAOYSA-N
XLogP5.31
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol?
The IUPAC name of 2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol (CID 118443820) is 2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol.
What is the SMILES notation for 2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol?
The canonical SMILES for 2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol is CC(C)(C)c1ccc(-c2ccc(C(O)(Cc3cncnc3)C(C)(C)C)nc2)cc1.
What is the InChIKey of 2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol?
The InChIKey is BBHMIALTLHNXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-23(2,3)21-10-7-19(8-11-21)20-9-12-22(28-16-20)25(29,24(4,5)6)13-18-14-26-17-27-15-18/h7-12,14-17,29H,13H2,1-6H3.
What are the key properties of 2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol?
2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol has a molecular weight of 389.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-tert-butylphenyl)-2-pyridinyl]-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-ol is sourced from PubChem (CID 118443820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).