2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol

C14H18N4O2 — CID 115915673

IUPAC2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol
SMILESCNc1cc(NC(CO)CO)nc(-c2ccccc2)n1
InChIInChI=1S/C14H18N4O2/c1-15-12-7-13(16-11(8-19)9-20)18-14(17-12)10-5-3-2-4-6-10/h2-7,11,19-20H,8-9H2,1H3,(H2,15,16,17,18)
InChIKeyVKCKDVQHOZOQLX-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.95
Rot. Bonds6

About 2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol

2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol (PubChem CID 115915673) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol
PubChem CID115915673
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol
SMILESCNc1cc(NC(CO)CO)nc(-c2ccccc2)n1
InChIInChI=1S/C14H18N4O2/c1-15-12-7-13(16-11(8-19)9-20)18-14(17-12)10-5-3-2-4-6-10/h2-7,11,19-20H,8-9H2,1H3,(H2,15,16,17,18)
InChIKeyVKCKDVQHOZOQLX-UHFFFAOYSA-N
XLogP0.95
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol (CID 115915673) is 2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol is CNc1cc(NC(CO)CO)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol?
The InChIKey is VKCKDVQHOZOQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-15-12-7-13(16-11(8-19)9-20)18-14(17-12)10-5-3-2-4-6-10/h2-7,11,19-20H,8-9H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol?
2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol has a molecular weight of 274.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol is sourced from PubChem (CID 115915673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).