3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol

C21H22FN3O — CID 90313471

IUPAC3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1ncc(-c2ccc(-c3ccccc3)cc2F)cn1
InChIInChI=1S/C21H22FN3O/c1-21(2,14-26)13-25-20-23-11-17(12-24-20)18-9-8-16(10-19(18)22)15-6-4-3-5-7-15/h3-12,26H,13-14H2,1-2H3,(H,23,24,25)
InChIKeyDFMSEDNCZWWAJV-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.38
Rot. Bonds6

About 3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol

3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol (PubChem CID 90313471) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol
PubChem CID90313471
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1ncc(-c2ccc(-c3ccccc3)cc2F)cn1
InChIInChI=1S/C21H22FN3O/c1-21(2,14-26)13-25-20-23-11-17(12-24-20)18-9-8-16(10-19(18)22)15-6-4-3-5-7-15/h3-12,26H,13-14H2,1-2H3,(H,23,24,25)
InChIKeyDFMSEDNCZWWAJV-UHFFFAOYSA-N
XLogP4.38
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol (CID 90313471) is 3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1ncc(-c2ccc(-c3ccccc3)cc2F)cn1.
What is the InChIKey of 3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol?
The InChIKey is DFMSEDNCZWWAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-21(2,14-26)13-25-20-23-11-17(12-24-20)18-9-8-16(10-19(18)22)15-6-4-3-5-7-15/h3-12,26H,13-14H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol?
3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol has a molecular weight of 351.43 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-fluoro-4-phenylphenyl)pyrimidin-2-yl]amino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 90313471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).