[2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate

C18H18F3N5O4 — CID 69076543

IUPAC[2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cccc([N+](=O)[O-])c1-c1ccc2c(c1)N(OC(=O)C(F)(F)F)C(N)N(C)C2N
InChIInChI=1S/C18H18F3N5O4/c1-9-4-3-5-12(26(28)29)14(9)10-6-7-11-13(8-10)25(17(23)24(2)15(11)22)30-16(27)18(19,20)21/h3-8,15,17H,22-23H2,1-2H3
InChIKeyDWQFRYKCDZYAJT-UHFFFAOYSA-N
MW425.37 g/mol
LogP2.54
Rot. Bonds3

About [2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate

[2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69076543) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 g/mol. Its IUPAC name is [2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69076543
Molecular FormulaC18H18F3N5O4
Molecular Weight425.37 g/mol
Exact Mass425.13
IUPAC Name[2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cccc([N+](=O)[O-])c1-c1ccc2c(c1)N(OC(=O)C(F)(F)F)C(N)N(C)C2N
InChIInChI=1S/C18H18F3N5O4/c1-9-4-3-5-12(26(28)29)14(9)10-6-7-11-13(8-10)25(17(23)24(2)15(11)22)30-16(27)18(19,20)21/h3-8,15,17H,22-23H2,1-2H3
InChIKeyDWQFRYKCDZYAJT-UHFFFAOYSA-N
XLogP2.54
TPSA127.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
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 [2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69076543) is [2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is Cc1cccc([N+](=O)[O-])c1-c1ccc2c(c1)N(OC(=O)C(F)(F)F)C(N)N(C)C2N.
What is the InChIKey of [2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is DWQFRYKCDZYAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O4/c1-9-4-3-5-12(26(28)29)14(9)10-6-7-11-13(8-10)25(17(23)24(2)15(11)22)30-16(27)18(19,20)21/h3-8,15,17H,22-23H2,1-2H3.
What are the key properties of [2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 425.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-diamino-3-methyl-7-(2-methyl-6-nitrophenyl)-2,4-dihydroquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69076543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).