2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol

C8H12ClN3O2 — CID 71970958

IUPAC2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)Nc1ncc(Cl)cn1
InChIInChI=1S/C8H12ClN3O2/c1-8(4-13,5-14)12-7-10-2-6(9)3-11-7/h2-3,13-14H,4-5H2,1H3,(H,10,11,12)
InChIKeyLAYBGQIXWRALMH-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.29
Rot. Bonds4

About 2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol

2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol (PubChem CID 71970958) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol
PubChem CID71970958
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)Nc1ncc(Cl)cn1
InChIInChI=1S/C8H12ClN3O2/c1-8(4-13,5-14)12-7-10-2-6(9)3-11-7/h2-3,13-14H,4-5H2,1H3,(H,10,11,12)
InChIKeyLAYBGQIXWRALMH-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 2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol (CID 71970958) is 2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol is CC(CO)(CO)Nc1ncc(Cl)cn1.
What is the InChIKey of 2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol?
The InChIKey is LAYBGQIXWRALMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-8(4-13,5-14)12-7-10-2-6(9)3-11-7/h2-3,13-14H,4-5H2,1H3,(H,10,11,12).
What are the key properties of 2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol?
2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-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 2-[(5-chloropyrimidin-2-yl)amino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 71970958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).