(2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol

C8H12FN3O — CID 127002281

IUPAC(2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1ncc(F)cn1
InChIInChI=1S/C8H12FN3O/c1-2-7(5-13)12-8-10-3-6(9)4-11-8/h3-4,7,13H,2,5H2,1H3,(H,10,11,12)/t7-/m0/s1
InChIKeyMKHMBIBDVXPOER-ZETCQYMHSA-N
MW185.20 g/mol
LogP0.80
Rot. Bonds4

About (2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol

(2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol (PubChem CID 127002281) has the molecular formula C8H12FN3O and a molecular weight of 185.20 g/mol. Its IUPAC name is (2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol
PubChem CID127002281
Molecular FormulaC8H12FN3O
Molecular Weight185.20 g/mol
Exact Mass185.10
IUPAC Name(2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1ncc(F)cn1
InChIInChI=1S/C8H12FN3O/c1-2-7(5-13)12-8-10-3-6(9)4-11-8/h3-4,7,13H,2,5H2,1H3,(H,10,11,12)/t7-/m0/s1
InChIKeyMKHMBIBDVXPOER-ZETCQYMHSA-N
XLogP0.80
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Pyrimidin-2-ylamino)ethanol
CID 572714
(2S)-2-[(5-chloropyrimidin-2-yl)-methylamino]propan-1-ol
CID 97329547
5-fluoro-N-(oxan-4-yl)pyrimidin-2-amine
CID 115749966
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]ethanol
CID 1928143
N-ethyl-5-fluoropyrimidin-2-amine
CID 53385549
(2R)-2-(pyrimidin-2-ylamino)butan-1-ol
CID 57328192
2-[2-[(5-Chloropyrimidin-2-yl)-[1-(hydroxymethyl)propyl]amino]ethylamino]butan-1-ol
CID 469967
2-[(5-Fluoro-2-methylsulfanylpyrimidin-4-yl)amino]ethanol
CID 3285987
2-Amino-3-(5-methylpyrimidin-2-yl)propan-1-ol
CID 138991302
(5-Fluoro-2-pyrimidinyl)-1-piperazinebutanol
CID 129664839
5-bromo-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidin-2-amine
CID 53624244
2-[(5-Chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol
CID 71970958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol?
The IUPAC name of (2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol (CID 127002281) is (2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol?
The canonical SMILES for (2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol is CC[C@@H](CO)Nc1ncc(F)cn1.
What is the InChIKey of (2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol?
The InChIKey is MKHMBIBDVXPOER-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12FN3O/c1-2-7(5-13)12-8-10-3-6(9)4-11-8/h3-4,7,13H,2,5H2,1H3,(H,10,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol?
(2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol has a molecular weight of 185.20 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol is sourced from PubChem (CID 127002281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).