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

C18H13F3N6O4 — CID 58854613

IUPAC1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine
SMILESO=[N+]([O-])c1nc([N+](=O)[O-])c2c3c(c(NCc4cc(F)c(F)c(F)c4)nc2n1)CCCC3
InChIInChI=1S/C18H13F3N6O4/c19-11-5-8(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/h5-6H,1-4,7H2,(H,22,23,24,25)
InChIKeyQNEQXMBKMLWHAT-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.75
Rot. Bonds5

About 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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 (PubChem CID 58854613) has the molecular formula C18H13F3N6O4 and a molecular weight of 434.33 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.

Molecular Properties

Compound Name1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine
PubChem CID58854613
Molecular FormulaC18H13F3N6O4
Molecular Weight434.33 g/mol
Exact Mass434.10
IUPAC Name1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine
SMILESO=[N+]([O-])c1nc([N+](=O)[O-])c2c3c(c(NCc4cc(F)c(F)c(F)c4)nc2n1)CCCC3
InChIInChI=1S/C18H13F3N6O4/c19-11-5-8(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/h5-6H,1-4,7H2,(H,22,23,24,25)
InChIKeyQNEQXMBKMLWHAT-UHFFFAOYSA-N
XLogP3.75
TPSA136.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine (CID 58854613) is 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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?
The canonical SMILES for 1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-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.
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?
The InChIKey is QNEQXMBKMLWHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O4/c19-11-5-8(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/h5-6H,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?
1,3-dinitro-N-[(3,4,5-trifluorophenyl)methyl]-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-amine has a molecular weight of 434.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 58854613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).