4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one

C18H20N4O — CID 134310943

IUPAC4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one
SMILESCCCCc1cnc(N)nc1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C18H20N4O/c1-3-4-7-12-10-20-18(19)21-16(12)15-11-22(2)17(23)14-9-6-5-8-13(14)15/h5-6,8-11H,3-4,7H2,1-2H3,(H2,19,20,21)
InChIKeyIUHJQPJJWOWGDB-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.92
Rot. Bonds4

About 4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one

4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one (PubChem CID 134310943) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one
PubChem CID134310943
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one
SMILESCCCCc1cnc(N)nc1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C18H20N4O/c1-3-4-7-12-10-20-18(19)21-16(12)15-11-22(2)17(23)14-9-6-5-8-13(14)15/h5-6,8-11H,3-4,7H2,1-2H3,(H2,19,20,21)
InChIKeyIUHJQPJJWOWGDB-UHFFFAOYSA-N
XLogP2.92
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one (CID 134310943) is 4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one is CCCCc1cnc(N)nc1-c1cn(C)c(=O)c2ccccc12.
What is the InChIKey of 4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one?
The InChIKey is IUHJQPJJWOWGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-3-4-7-12-10-20-18(19)21-16(12)15-11-22(2)17(23)14-9-6-5-8-13(14)15/h5-6,8-11H,3-4,7H2,1-2H3,(H2,19,20,21).
What are the key properties of 4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one?
4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one has a molecular weight of 308.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-butylpyrimidin-4-yl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 134310943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).