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

C8H12ClN3O — CID 130680092

IUPAC(2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol
SMILESCC[C@H](O)CNc1ncc(Cl)cn1
InChIInChI=1S/C8H12ClN3O/c1-2-7(13)5-12-8-10-3-6(9)4-11-8/h3-4,7,13H,2,5H2,1H3,(H,10,11,12)/t7-/m0/s1
InChIKeyXTMJINPNUSQOQD-ZETCQYMHSA-N
MW201.66 g/mol
LogP1.31
Rot. Bonds4

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

(2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol (PubChem CID 130680092) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is (2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol
PubChem CID130680092
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name(2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol
SMILESCC[C@H](O)CNc1ncc(Cl)cn1
InChIInChI=1S/C8H12ClN3O/c1-2-7(13)5-12-8-10-3-6(9)4-11-8/h3-4,7,13H,2,5H2,1H3,(H,10,11,12)/t7-/m0/s1
InChIKeyXTMJINPNUSQOQD-ZETCQYMHSA-N
XLogP1.31
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(5-iodopyrimidin-2-yl)amino]butan-2-ol
CID 130683912
5-chloro-N-(2,3-dimethylbutyl)pyrimidin-2-amine
CID 79557408
5-chloro-N-(2-methylsulfanylpropyl)pyrimidin-2-amine
CID 115756039
5-chloro-N-(2-methyl-3-methylsulfanylpropyl)pyrimidin-2-amine
CID 79556217
5-chloro-N-(2-phenylpropyl)pyrimidin-2-amine
CID 112696400
(1S)-2-[(5-chloropyrimidin-2-yl)amino]-1-(4-propan-2-yloxyphenyl)ethanol
CID 125130843
2-[(5-chloropyrimidin-2-yl)amino]-1-(4-propan-2-yloxyphenyl)ethanol
CID 122145460
1-[(5-fluoropyrimidin-2-yl)amino]propan-2-ol
CID 115749831
1-[(5-iodopyrimidin-2-yl)amino]-4,4-dimethylpentan-2-ol
CID 104843838
1-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol
CID 113493071
1-[(5-bromo-4-methyl-2-pyridinyl)amino]butan-2-ol
CID 114869387
1-[(5-amino-6-chloropyrimidin-4-yl)amino]butan-2-ol
CID 112695149

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol?
The IUPAC name of (2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol (CID 130680092) is (2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol.
What is the SMILES notation for (2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol?
The canonical SMILES for (2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol is CC[C@H](O)CNc1ncc(Cl)cn1.
What is the InChIKey of (2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol?
The InChIKey is XTMJINPNUSQOQD-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-2-7(13)5-12-8-10-3-6(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)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol?
(2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol has a molecular weight of 201.66 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-chloropyrimidin-2-yl)amino]butan-2-ol is sourced from PubChem (CID 130680092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).