N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide

C17H19N5O2 — CID 170148362

IUPACN-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide
SMILESCc1cnc(N(C)N=O)nc1-c1ccc2c(c1)C(C)(C)CNC2=O
InChIInChI=1S/C17H19N5O2/c1-10-8-18-16(22(4)21-24)20-14(10)11-5-6-12-13(7-11)17(2,3)9-19-15(12)23/h5-8H,9H2,1-4H3,(H,19,23)
InChIKeyCMQLGNUTLKOLDL-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.59
Rot. Bonds3

About N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide

N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide (PubChem CID 170148362) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide.

Molecular Properties

Compound NameN-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide
PubChem CID170148362
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC NameN-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide
SMILESCc1cnc(N(C)N=O)nc1-c1ccc2c(c1)C(C)(C)CNC2=O
InChIInChI=1S/C17H19N5O2/c1-10-8-18-16(22(4)21-24)20-14(10)11-5-6-12-13(7-11)17(2,3)9-19-15(12)23/h5-8H,9H2,1-4H3,(H,19,23)
InChIKeyCMQLGNUTLKOLDL-UHFFFAOYSA-N
XLogP2.59
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide?
The IUPAC name of N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide (CID 170148362) is N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide.
What is the SMILES notation for N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide?
The canonical SMILES for N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide is Cc1cnc(N(C)N=O)nc1-c1ccc2c(c1)C(C)(C)CNC2=O.
What is the InChIKey of N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide?
The InChIKey is CMQLGNUTLKOLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-10-8-18-16(22(4)21-24)20-14(10)11-5-6-12-13(7-11)17(2,3)9-19-15(12)23/h5-8H,9H2,1-4H3,(H,19,23).
What are the key properties of N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide?
N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide has a molecular weight of 325.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide is sourced from PubChem (CID 170148362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).