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

C10H15N5O2 — CID 137016005

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1nc[nH]c(=O)c1N
InChIInChI=1S/C10H15N5O2/c1-17-6-5-15(4-2-3-11)9-8(12)10(16)14-7-13-9/h7H,2,4-6,12H2,1H3,(H,13,14,16)
InChIKeyHVYWXFHVQGDGJC-UHFFFAOYSA-N
MW237.26 g/mol
LogP-0.28
Rot. Bonds6

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

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (PubChem CID 137016005) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
PubChem CID137016005
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1nc[nH]c(=O)c1N
InChIInChI=1S/C10H15N5O2/c1-17-6-5-15(4-2-3-11)9-8(12)10(16)14-7-13-9/h7H,2,4-6,12H2,1H3,(H,13,14,16)
InChIKeyHVYWXFHVQGDGJC-UHFFFAOYSA-N
XLogP-0.28
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 136973019
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]acetic acid
CID 136958649
5-amino-4-[2-methoxyethyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009396
3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63285179
5-amino-4-[ethyl(propyl)amino]-1H-pyrimidin-6-one
CID 137009081
3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80830637
3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141479
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973
5-chloro-4-[2-hydroxyethyl(2-methoxyethyl)amino]-1H-pyrimidin-6-one
CID 136979824
3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80829909
5-amino-4-[3-(diethylamino)propyl-ethylamino]-1H-pyrimidin-6-one
CID 136752206
3-[2-methoxyethyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile
CID 63286547

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (CID 137016005) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)c1nc[nH]c(=O)c1N.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is HVYWXFHVQGDGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2/c1-17-6-5-15(4-2-3-11)9-8(12)10(16)14-7-13-9/h7H,2,4-6,12H2,1H3,(H,13,14,16).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 237.26 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 137016005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).