N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine

C19H14F4N6O4 — CID 58854593

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine
SMILESO=[N+]([O-])c1nc([N+](=O)[O-])c2c3c(c(NCc4cc(F)cc(C(F)(F)F)c4)nc2n1)CCCC3
InChIInChI=1S/C19H14F4N6O4/c20-11-6-9(5-10(7-11)19(21,22)23)8-24-15-13-4-2-1-3-12(13)14-16(25-15)26-18(29(32)33)27-17(14)28(30)31/h5-7H,1-4,8H2,(H,24,25,26,27)
InChIKeyGMEALWWVYCWQNB-UHFFFAOYSA-N
MW466.35 g/mol
LogP4.49
Rot. Bonds5

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine (PubChem CID 58854593) has the molecular formula C19H14F4N6O4 and a molecular weight of 466.35 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine
PubChem CID58854593
Molecular FormulaC19H14F4N6O4
Molecular Weight466.35 g/mol
Exact Mass466.10
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine
SMILESO=[N+]([O-])c1nc([N+](=O)[O-])c2c3c(c(NCc4cc(F)cc(C(F)(F)F)c4)nc2n1)CCCC3
InChIInChI=1S/C19H14F4N6O4/c20-11-6-9(5-10(7-11)19(21,22)23)8-24-15-13-4-2-1-3-12(13)14-16(25-15)26-18(29(32)33)27-17(14)28(30)31/h5-7H,1-4,8H2,(H,24,25,26,27)
InChIKeyGMEALWWVYCWQNB-UHFFFAOYSA-N
XLogP4.49
TPSA136.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine (CID 58854593) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine is O=[N+]([O-])c1nc([N+](=O)[O-])c2c3c(c(NCc4cc(F)cc(C(F)(F)F)c4)nc2n1)CCCC3.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine?
The InChIKey is GMEALWWVYCWQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N6O4/c20-11-6-9(5-10(7-11)19(21,22)23)8-24-15-13-4-2-1-3-12(13)14-16(25-15)26-18(29(32)33)27-17(14)28(30)31/h5-7H,1-4,8H2,(H,24,25,26,27).
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine has a molecular weight of 466.35 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-dinitro-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine is sourced from PubChem (CID 58854593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).