3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile

C11H13FN6O — CID 71138079

IUPAC3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(c2nc(N)ncc2F)CC1
InChIInChI=1S/C11H13FN6O/c12-8-7-15-11(14)16-10(8)18-5-3-17(4-6-18)9(19)1-2-13/h7H,1,3-6H2,(H2,14,15,16)
InChIKeyLBEJFHBNQJJVAY-UHFFFAOYSA-N
MW264.26 g/mol
LogP-0.24
Rot. Bonds2

About 3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile

3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 71138079) has the molecular formula C11H13FN6O and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile
PubChem CID71138079
Molecular FormulaC11H13FN6O
Molecular Weight264.26 g/mol
Exact Mass264.11
IUPAC Name3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(c2nc(N)ncc2F)CC1
InChIInChI=1S/C11H13FN6O/c12-8-7-15-11(14)16-10(8)18-5-3-17(4-6-18)9(19)1-2-13/h7H,1,3-6H2,(H2,14,15,16)
InChIKeyLBEJFHBNQJJVAY-UHFFFAOYSA-N
XLogP-0.24
TPSA99.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile (CID 71138079) is 3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCN(c2nc(N)ncc2F)CC1.
What is the InChIKey of 3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is LBEJFHBNQJJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN6O/c12-8-7-15-11(14)16-10(8)18-5-3-17(4-6-18)9(19)1-2-13/h7H,1,3-6H2,(H2,14,15,16).
What are the key properties of 3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile?
3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 264.26 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 71138079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).