1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile

C25H25N3O — CID 118443427

IUPAC1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile
SMILESCC(C)(C)C(O)(c1ccc(-c2ccc(C3(C#N)CC3)cc2)cc1)c1cncnc1
InChIInChI=1S/C25H25N3O/c1-23(2,3)25(29,22-14-27-17-28-15-22)21-10-6-19(7-11-21)18-4-8-20(9-5-18)24(16-26)12-13-24/h4-11,14-15,17,29H,12-13H2,1-3H3
InChIKeyVCHFMKUAIUWQTN-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.98
Rot. Bonds4

About 1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile

1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 118443427) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID118443427
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile
SMILESCC(C)(C)C(O)(c1ccc(-c2ccc(C3(C#N)CC3)cc2)cc1)c1cncnc1
InChIInChI=1S/C25H25N3O/c1-23(2,3)25(29,22-14-27-17-28-15-22)21-10-6-19(7-11-21)18-4-8-20(9-5-18)24(16-26)12-13-24/h4-11,14-15,17,29H,12-13H2,1-3H3
InChIKeyVCHFMKUAIUWQTN-UHFFFAOYSA-N
XLogP4.98
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile (CID 118443427) is 1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile is CC(C)(C)C(O)(c1ccc(-c2ccc(C3(C#N)CC3)cc2)cc1)c1cncnc1.
What is the InChIKey of 1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is VCHFMKUAIUWQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O/c1-23(2,3)25(29,22-14-27-17-28-15-22)21-10-6-19(7-11-21)18-4-8-20(9-5-18)24(16-26)12-13-24/h4-11,14-15,17,29H,12-13H2,1-3H3.
What are the key properties of 1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 383.50 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-hydroxy-2,2-dimethyl-1-pyrimidin-5-ylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 118443427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).