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

C15H15ClN4O2 — CID 136224232

IUPAC5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile
SMILESCC(C)COC1=C(C=C(C=C1)C2=C(C(=O)NC(=N2)N)Cl)C#N
InChIInChI=1S/C15H15ClN4O2/c1-8(2)7-22-11-4-3-9(5-10(11)6-17)13-12(16)14(21)20-15(18)19-13/h3-5,8H,7H2,1-2H3,(H3,18,19,20,21)
InChIKeyZYEAQYVCQUGMBF-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.20
Rot. Bonds4

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

5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile (PubChem CID 136224232) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is 5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile
PubChem CID136224232
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Name5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile
SMILESCC(C)COC1=C(C=C(C=C1)C2=C(C(=O)NC(=N2)N)Cl)C#N
InChIInChI=1S/C15H15ClN4O2/c1-8(2)7-22-11-4-3-9(5-10(11)6-17)13-12(16)14(21)20-15(18)19-13/h3-5,8H,7H2,1-2H3,(H3,18,19,20,21)
InChIKeyZYEAQYVCQUGMBF-UHFFFAOYSA-N
XLogP2.20
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity561

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.20
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
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-6-oxo-1H-pyrimidin-4-yl)-2-methoxybenzonitrile
CID 136235504
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2-ethylbutoxy)benzonitrile
CID 136235505
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
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-[(4-fluorophenyl)methoxy]benzonitrile
CID 136235510
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-[[2-(trifluoromethyl)phenyl]methoxy]benzonitrile
CID 136235511

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile?
The IUPAC name of 5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile (CID 136224232) is 5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile is CC(C)COC1=C(C=C(C=C1)C2=C(C(=O)NC(=N2)N)Cl)C#N.
What is the InChIKey of 5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile?
The InChIKey is ZYEAQYVCQUGMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c1-8(2)7-22-11-4-3-9(5-10(11)6-17)13-12(16)14(21)20-15(18)19-13/h3-5,8H,7H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile?
5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile has a molecular weight of 318.76 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-5-chloro-6-oxo-1H-pyrimidin-4-yl)-2-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 136224232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).