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

C13H22N4O2 — CID 171891016

IUPAC4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cnc(N2CCCC2)nc1
InChIInChI=1S/C13H22N4O2/c1-14-5-4-11(18)12(19)10-8-15-13(16-9-10)17-6-2-3-7-17/h8-9,11-12,14,18-19H,2-7H2,1H3
InChIKeyMMVDMICCEJCDLY-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.08
Rot. Bonds6

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

4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol (PubChem CID 171891016) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol
PubChem CID171891016
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cnc(N2CCCC2)nc1
InChIInChI=1S/C13H22N4O2/c1-14-5-4-11(18)12(19)10-8-15-13(16-9-10)17-6-2-3-7-17/h8-9,11-12,14,18-19H,2-7H2,1H3
InChIKeyMMVDMICCEJCDLY-UHFFFAOYSA-N
XLogP0.08
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol?
The IUPAC name of 4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol (CID 171891016) is 4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol.
What is the SMILES notation for 4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol?
The canonical SMILES for 4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol is CNCCC(O)C(O)c1cnc(N2CCCC2)nc1.
What is the InChIKey of 4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol?
The InChIKey is MMVDMICCEJCDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-14-5-4-11(18)12(19)10-8-15-13(16-9-10)17-6-2-3-7-17/h8-9,11-12,14,18-19H,2-7H2,1H3.
What are the key properties of 4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol?
4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol has a molecular weight of 266.34 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2-diol is sourced from PubChem (CID 171891016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).