3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile

C10H13ClN4O2 — CID 136973019

IUPAC3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H13ClN4O2/c1-17-6-5-15(4-2-3-12)9-8(11)10(16)14-7-13-9/h7H,2,4-6H2,1H3,(H,13,14,16)
InChIKeyKWDLPLLYYIEWDX-UHFFFAOYSA-N
MW256.69 g/mol
LogP0.79
Rot. Bonds6

About 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile

3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (PubChem CID 136973019) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
PubChem CID136973019
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H13ClN4O2/c1-17-6-5-15(4-2-3-12)9-8(11)10(16)14-7-13-9/h7H,2,4-6H2,1H3,(H,13,14,16)
InChIKeyKWDLPLLYYIEWDX-UHFFFAOYSA-N
XLogP0.79
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 137016005
5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one
CID 136979824
5-chloro-4-[2-methoxyethyl(pentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136971115
3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63285179
4-[2-aminoethyl(ethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137008333
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973
3-[2-methoxyethyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile
CID 63286547
3-[(6-chloropyrazin-2-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63286441
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]acetic acid
CID 136958649
3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80830637
5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid
CID 55170952
5-amino-4-[2-methoxyethyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009396

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (CID 136973019) is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is KWDLPLLYYIEWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c1-17-6-5-15(4-2-3-12)9-8(11)10(16)14-7-13-9/h7H,2,4-6H2,1H3,(H,13,14,16).
What are the key properties of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 256.69 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 136973019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).