5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile

C17H20N4O2 — CID 136235505

IUPAC5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile
SMILESCCC(CC)COC1=C(C=C(C=C1)C2=CC(=O)NC(=N2)N)C#N
InChIInChI=1S/C17H20N4O2/c1-3-11(4-2)10-23-15-6-5-12(7-13(15)9-18)14-8-16(22)21-17(19)20-14/h5-8,11H,3-4,10H2,1-2H3,(H3,19,20,21,22)
InChIKeyZHQTXGSZRMVZIA-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.10
Rot. Bonds6

About 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile

5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile (PubChem CID 136235505) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile.

Molecular Properties

Compound Name5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile
PubChem CID136235505
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile
SMILESCCC(CC)COC1=C(C=C(C=C1)C2=CC(=O)NC(=N2)N)C#N
InChIInChI=1S/C17H20N4O2/c1-3-11(4-2)10-23-15-6-5-12(7-13(15)9-18)14-8-16(22)21-17(19)20-14/h5-8,11H,3-4,10H2,1-2H3,(H3,19,20,21,22)
InChIKeyZHQTXGSZRMVZIA-UHFFFAOYSA-N
XLogP2.10
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity542

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-[3-cyano-4-(2-methylpropoxy)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136245104
2-Amino-6-(4-(benzyloxy)phenyl)pyrimidin-4(3H)-one
CID 136224231
2-Amino-6-(4-methoxyphenyl)pyrimidin-4-ol
CID 135648979
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile
CID 136216653
2-amino-4-[4-(2-methylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 136216668
5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-methyl-2-(oxolan-3-ylmethoxy)benzonitrile
CID 136223997
2-amino-5-chloro-4-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 136223998
5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile
CID 136224232
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-methoxybenzonitrile
CID 136235504
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(3-methylbutan-2-yloxy)benzonitrile
CID 136235506
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2,2-dimethylpropoxy)benzonitrile
CID 136235507
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-phenylmethoxybenzonitrile
CID 136235509

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile?
The IUPAC name of 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile (CID 136235505) is 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile.
What is the SMILES notation for 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile?
The canonical SMILES for 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile is CCC(CC)COC1=C(C=C(C=C1)C2=CC(=O)NC(=N2)N)C#N.
What is the InChIKey of 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile?
The InChIKey is ZHQTXGSZRMVZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-3-11(4-2)10-23-15-6-5-12(7-13(15)9-18)14-8-16(22)21-17(19)20-14/h5-8,11H,3-4,10H2,1-2H3,(H3,19,20,21,22).
What are the key properties of 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile?
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile has a molecular weight of 312.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile is sourced from PubChem (CID 136235505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).