1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol

C9H13ClN2O2 — CID 171861696

IUPAC1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol
SMILESCc1ncc(C(O)C(O)CCl)cc1N
InChIInChI=1S/C9H13ClN2O2/c1-5-7(11)2-6(4-12-5)9(14)8(13)3-10/h2,4,8-9,13-14H,3,11H2,1H3
InChIKeyDQBUTMFLNSPJHE-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.61
Rot. Bonds3

About 1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol

1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol (PubChem CID 171861696) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol
PubChem CID171861696
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol
SMILESCc1ncc(C(O)C(O)CCl)cc1N
InChIInChI=1S/C9H13ClN2O2/c1-5-7(11)2-6(4-12-5)9(14)8(13)3-10/h2,4,8-9,13-14H,3,11H2,1H3
InChIKeyDQBUTMFLNSPJHE-UHFFFAOYSA-N
XLogP0.61
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(5-amino-6-methyl-3-pyridinyl)butane-1,2-diol
CID 171880918
1-(5-amino-6-chloro-3-pyridinyl)-3-chloropropane-1,2-diol
CID 171861677
1-(5-amino-6-methyl-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873753
3-chloro-1-(6-fluoro-5-methyl-3-pyridinyl)propane-1,2-diol
CID 171861738
1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171861773
3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol
CID 171861723
ethyl 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024
1-(5-amino-6-methoxy-3-pyridinyl)-3-bromopropane-1,2-diol
CID 171859982
1-(5-aminopyrazin-2-yl)-3-chloropropane-1,2-diol
CID 171861554
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
N-[3-(5-amino-6-chloro-3-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170829700
3-chloro-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)propane-1,2-diol
CID 171862190

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol (CID 171861696) is 1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol is Cc1ncc(C(O)C(O)CCl)cc1N.
What is the InChIKey of 1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol?
The InChIKey is DQBUTMFLNSPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-5-7(11)2-6(4-12-5)9(14)8(13)3-10/h2,4,8-9,13-14H,3,11H2,1H3.
What are the key properties of 1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol?
1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol has a molecular weight of 216.67 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171861696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).