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

C9H14ClN3O3 — CID 107854394

IUPAC2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCc1cnc(Cl)nc1NC(CO)(CO)CO
InChIInChI=1S/C9H14ClN3O3/c1-6-2-11-8(10)12-7(6)13-9(3-14,4-15)5-16/h2,14-16H,3-5H2,1H3,(H,11,12,13)
InChIKeyLDWFJQUGWMRQGQ-UHFFFAOYSA-N
MW247.68 g/mol
LogP-0.43
Rot. Bonds5

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

2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107854394) has the molecular formula C9H14ClN3O3 and a molecular weight of 247.68 g/mol. Its IUPAC name is 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107854394
Molecular FormulaC9H14ClN3O3
Molecular Weight247.68 g/mol
Exact Mass247.07
IUPAC Name2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCc1cnc(Cl)nc1NC(CO)(CO)CO
InChIInChI=1S/C9H14ClN3O3/c1-6-2-11-8(10)12-7(6)13-9(3-14,4-15)5-16/h2,14-16H,3-5H2,1H3,(H,11,12,13)
InChIKeyLDWFJQUGWMRQGQ-UHFFFAOYSA-N
XLogP-0.43
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol (CID 107854394) is 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol is Cc1cnc(Cl)nc1NC(CO)(CO)CO.
What is the InChIKey of 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is LDWFJQUGWMRQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3/c1-6-2-11-8(10)12-7(6)13-9(3-14,4-15)5-16/h2,14-16H,3-5H2,1H3,(H,11,12,13).
What are the key properties of 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 247.68 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107854394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).