2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol

C8H12ClN3O2 — CID 65313790

IUPAC2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol
SMILESCc1c(Cl)ncnc1NC(CO)CO
InChIInChI=1S/C8H12ClN3O2/c1-5-7(9)10-4-11-8(5)12-6(2-13)3-14/h4,6,13-14H,2-3H2,1H3,(H,10,11,12)
InChIKeyGDJLGXUOFAPCDA-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.20
Rot. Bonds4

About 2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol

2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol (PubChem CID 65313790) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol
PubChem CID65313790
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol
SMILESCc1c(Cl)ncnc1NC(CO)CO
InChIInChI=1S/C8H12ClN3O2/c1-5-7(9)10-4-11-8(5)12-6(2-13)3-14/h4,6,13-14H,2-3H2,1H3,(H,10,11,12)
InChIKeyGDJLGXUOFAPCDA-UHFFFAOYSA-N
XLogP0.20
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol (CID 65313790) is 2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol is Cc1c(Cl)ncnc1NC(CO)CO.
What is the InChIKey of 2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol?
The InChIKey is GDJLGXUOFAPCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-5-7(9)10-4-11-8(5)12-6(2-13)3-14/h4,6,13-14H,2-3H2,1H3,(H,10,11,12).
What are the key properties of 2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol?
2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol has a molecular weight of 217.66 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-5-methylpyrimidin-4-yl)amino]propane-1,3-diol is sourced from PubChem (CID 65313790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).