2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine

C15H18N6O2 — CID 133377160

IUPAC2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine
SMILESCCN1CCc2c(cccc2Nc2ncc([N+](=O)[O-])c(N)n2)C1
InChIInChI=1S/C15H18N6O2/c1-2-20-7-6-11-10(9-20)4-3-5-12(11)18-15-17-8-13(21(22)23)14(16)19-15/h3-5,8H,2,6-7,9H2,1H3,(H3,16,17,18,19)
InChIKeyUXOJCHKNOIXZPX-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.09
Rot. Bonds4

About 2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine

2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 133377160) has the molecular formula C15H18N6O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID133377160
Molecular FormulaC15H18N6O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine
SMILESCCN1CCc2c(cccc2Nc2ncc([N+](=O)[O-])c(N)n2)C1
InChIInChI=1S/C15H18N6O2/c1-2-20-7-6-11-10(9-20)4-3-5-12(11)18-15-17-8-13(21(22)23)14(16)19-15/h3-5,8H,2,6-7,9H2,1H3,(H3,16,17,18,19)
InChIKeyUXOJCHKNOIXZPX-UHFFFAOYSA-N
XLogP2.09
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine (CID 133377160) is 2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine is CCN1CCc2c(cccc2Nc2ncc([N+](=O)[O-])c(N)n2)C1.
What is the InChIKey of 2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is UXOJCHKNOIXZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2/c1-2-20-7-6-11-10(9-20)4-3-5-12(11)18-15-17-8-13(21(22)23)14(16)19-15/h3-5,8H,2,6-7,9H2,1H3,(H3,16,17,18,19).
What are the key properties of 2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine?
2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 314.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133377160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).