1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol

C12H19N3O3 — CID 171873099

IUPAC1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cnc(N2CCCC2)nc1
InChIInChI=1S/C12H19N3O3/c16-6-3-10(17)11(18)9-7-13-12(14-8-9)15-4-1-2-5-15/h7-8,10-11,16-18H,1-6H2
InChIKeyMINVFZREXHTSME-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.15
Rot. Bonds5

About 1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol

1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol (PubChem CID 171873099) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol
PubChem CID171873099
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cnc(N2CCCC2)nc1
InChIInChI=1S/C12H19N3O3/c16-6-3-10(17)11(18)9-7-13-12(14-8-9)15-4-1-2-5-15/h7-8,10-11,16-18H,1-6H2
InChIKeyMINVFZREXHTSME-UHFFFAOYSA-N
XLogP-0.15
TPSA89.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol?
The IUPAC name of 1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol (CID 171873099) is 1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol?
The canonical SMILES for 1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol is OCCC(O)C(O)c1cnc(N2CCCC2)nc1.
What is the InChIKey of 1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol?
The InChIKey is MINVFZREXHTSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c16-6-3-10(17)11(18)9-7-13-12(14-8-9)15-4-1-2-5-15/h7-8,10-11,16-18H,1-6H2.
What are the key properties of 1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol?
1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol has a molecular weight of 253.30 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol is sourced from PubChem (CID 171873099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).