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

C12H21N3O3 — CID 50963034

IUPAC2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol
SMILESCCCc1cnc(C)nc1NC(CO)(CO)CO
InChIInChI=1S/C12H21N3O3/c1-3-4-10-5-13-9(2)14-11(10)15-12(6-16,7-17)8-18/h5,16-18H,3-4,6-8H2,1-2H3,(H,13,14,15)
InChIKeyHKWOHVMCUTYXBW-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.13
Rot. Bonds7

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

2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol (PubChem CID 50963034) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol
PubChem CID50963034
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol
SMILESCCCc1cnc(C)nc1NC(CO)(CO)CO
InChIInChI=1S/C12H21N3O3/c1-3-4-10-5-13-9(2)14-11(10)15-12(6-16,7-17)8-18/h5,16-18H,3-4,6-8H2,1-2H3,(H,13,14,15)
InChIKeyHKWOHVMCUTYXBW-UHFFFAOYSA-N
XLogP-0.13
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol (CID 50963034) is 2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol is CCCc1cnc(C)nc1NC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol?
The InChIKey is HKWOHVMCUTYXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-4-10-5-13-9(2)14-11(10)15-12(6-16,7-17)8-18/h5,16-18H,3-4,6-8H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol has a molecular weight of 255.32 g/mol, XLogP of -0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol is sourced from PubChem (CID 50963034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).