1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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

C37H27F7N12O8 — CID 160974325

About 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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

1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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 160974325) has the molecular formula C37H27F7N12O8 and a molecular weight of 900.68 g/mol. Its IUPAC name is 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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.

Molecular Properties

• Compound Name: 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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: 160974325
• Molecular Formula: C37H27F7N12O8
• Molecular Weight: 900.68 g/mol
• Exact Mass: 900.20
• IUPAC Name: 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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
• SMILES: O=[N+]([O-])c1nc([N+](=O)[O-])c2c3c(c(NCc4cc(F)c(F)c(F)c4)nc2n1)CCCC3.O=[N+]([O-])c1nc([N+](=O)[O-])c2c3c(c(NCc4cc(F)cc(C(F)(F)F)c4)nc2n1)CCCC3
• InChI: InChI=1S/C19H14F4N6O4.C18H13F3N6O4/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;19-11-5-8(6-12(20)14(11)21)7-22-15-10-4-2-1-3-9(10)13-16(23-15)24-18(27(30)31)25-17(13)26(28)29/h5-7H,1-4,8H2,(H,24,25,26,27);5-6H,1-4,7H2,(H,22,23,24,25)
• InChIKey: SYQVTPAOZHAJGC-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 273.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.68
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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?

The IUPAC name of 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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 (CID 160974325) is 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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.

What is the SMILES notation for 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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?

The canonical SMILES for 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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 is O=[N+]([O-])c1nc([N+](=O)[O-])c2c3c(c(NCc4cc(F)c(F)c(F)c4)nc2n1)CCCC3.O=[N+]([O-])c1nc([N+](=O)[O-])c2c3c(c(NCc4cc(F)cc(C(F)(F)F)c4)nc2n1)CCCC3.

What is the InChIKey of 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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?

The InChIKey is SYQVTPAOZHAJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N6O4.C18H13F3N6O4/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;19-11-5-8(6-12(20)14(11)21)7-22-15-10-4-2-1-3-9(10)13-16(23-15)24-18(27(30)31)25-17(13)26(28)29/h5-7H,1-4,8H2,(H,24,25,26,27);5-6H,1-4,7H2,(H,22,23,24,25).

What are the key properties of 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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?

1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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 900.68 g/mol, XLogP of 8.24, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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 is sourced from PubChem (CID 160974325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).