3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol

C8H12ClN3O2 — CID 66171465

IUPAC3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1cc(Cl)ncn1
InChIInChI=1S/C8H12ClN3O2/c1-8(14,4-13)3-10-7-2-6(9)11-5-12-7/h2,5,13-14H,3-4H2,1H3,(H,10,11,12)
InChIKeyLYLWEJLIMPTHKX-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.29
Rot. Bonds4

About 3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol

3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol (PubChem CID 66171465) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
PubChem CID66171465
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1cc(Cl)ncn1
InChIInChI=1S/C8H12ClN3O2/c1-8(14,4-13)3-10-7-2-6(9)11-5-12-7/h2,5,13-14H,3-4H2,1H3,(H,10,11,12)
InChIKeyLYLWEJLIMPTHKX-UHFFFAOYSA-N
XLogP0.29
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 ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol (CID 66171465) is 3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol is CC(O)(CO)CNc1cc(Cl)ncn1.
What is the InChIKey of 3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol?
The InChIKey is LYLWEJLIMPTHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-8(14,4-13)3-10-7-2-6(9)11-5-12-7/h2,5,13-14H,3-4H2,1H3,(H,10,11,12).
What are the key properties of 3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol?
3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol has a molecular weight of 217.66 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66171465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).