(2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile

C11H11ClN4O2 — CID 100761726

IUPAC(2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile
SMILESN#C[C@@H](C(=O)N1CCOCC1)c1cc(Cl)ncn1
InChIInChI=1S/C11H11ClN4O2/c12-10-5-9(14-7-15-10)8(6-13)11(17)16-1-3-18-4-2-16/h5,7-8H,1-4H2/t8-/m1/s1
InChIKeyZCRZNAZEQDZMDX-MRVPVSSYSA-N
MW266.69 g/mol
LogP0.60
Rot. Bonds2

About (2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile

(2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile (PubChem CID 100761726) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is (2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile
PubChem CID100761726
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name(2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile
SMILESN#C[C@@H](C(=O)N1CCOCC1)c1cc(Cl)ncn1
InChIInChI=1S/C11H11ClN4O2/c12-10-5-9(14-7-15-10)8(6-13)11(17)16-1-3-18-4-2-16/h5,7-8H,1-4H2/t8-/m1/s1
InChIKeyZCRZNAZEQDZMDX-MRVPVSSYSA-N
XLogP0.60
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile?
The IUPAC name of (2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile (CID 100761726) is (2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile is N#C[C@@H](C(=O)N1CCOCC1)c1cc(Cl)ncn1.
What is the InChIKey of (2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile?
The InChIKey is ZCRZNAZEQDZMDX-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c12-10-5-9(14-7-15-10)8(6-13)11(17)16-1-3-18-4-2-16/h5,7-8H,1-4H2/t8-/m1/s1.
What are the key properties of (2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile?
(2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile has a molecular weight of 266.69 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloropyrimidin-4-yl)-3-morpholin-4-yl-3-oxopropanenitrile is sourced from PubChem (CID 100761726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).