(1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride

C14H16ClF2N3O — CID 118513512

IUPAC(1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride
SMILESC[C@](N)(C[C@@H](O)c1cncnc1)c1ccc(F)cc1F.Cl
InChIInChI=1S/C14H15F2N3O.ClH/c1-14(17,11-3-2-10(15)4-12(11)16)5-13(20)9-6-18-8-19-7-9;/h2-4,6-8,13,20H,5,17H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyBMLYOBGYJLNRBL-DFQHDRSWSA-N
MW315.75 g/mol
LogP2.47
Rot. Bonds4

About (1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride

(1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride (PubChem CID 118513512) has the molecular formula C14H16ClF2N3O and a molecular weight of 315.75 g/mol. Its IUPAC name is (1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride
PubChem CID118513512
Molecular FormulaC14H16ClF2N3O
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name(1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride
SMILESC[C@](N)(C[C@@H](O)c1cncnc1)c1ccc(F)cc1F.Cl
InChIInChI=1S/C14H15F2N3O.ClH/c1-14(17,11-3-2-10(15)4-12(11)16)5-13(20)9-6-18-8-19-7-9;/h2-4,6-8,13,20H,5,17H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyBMLYOBGYJLNRBL-DFQHDRSWSA-N
XLogP2.47
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-N-[(2S,4R)-2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90253352
N-[2-(2,4-difluorophenyl)-4-hydroxy-4-pyrimidin-5-ylbutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123791571
(2,4-difluorophenyl)-pyrimidin-5-ylmethanol
CID 63084368
1-amino-2-(2,4-difluorophenyl)propan-2-ol;hydrochloride
CID 54593269
2-(2,4-difluorophenyl)propane-1,2-diol
CID 22107607
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
1-(2,4-difluorophenyl)-1,1-difluoro-2-methylpropan-2-amine
CID 116839410
2-[(2R)-2-aminobutan-2-yl]-4-fluorophenol
CID 130673936
1-(2,4-difluorophenyl)-1-(5-fluoro-2-pyridinyl)ethanamine
CID 83124942
4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol
CID 77248047
(1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237054
1-(2,3-dimethylbutan-2-yl)-2,4-difluorobenzene
CID 176962809

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride?
The IUPAC name of (1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride (CID 118513512) is (1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride.
What is the SMILES notation for (1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride?
The canonical SMILES for (1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride is C[C@](N)(C[C@@H](O)c1cncnc1)c1ccc(F)cc1F.Cl.
What is the InChIKey of (1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride?
The InChIKey is BMLYOBGYJLNRBL-DFQHDRSWSA-N. The full InChI is InChI=1S/C14H15F2N3O.ClH/c1-14(17,11-3-2-10(15)4-12(11)16)5-13(20)9-6-18-8-19-7-9;/h2-4,6-8,13,20H,5,17H2,1H3;1H/t13-,14+;/m1./s1.
What are the key properties of (1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride?
(1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride has a molecular weight of 315.75 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-amino-3-(2,4-difluorophenyl)-1-pyrimidin-5-ylbutan-1-ol;hydrochloride is sourced from PubChem (CID 118513512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).