5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one

C19H12F6N4O3 — CID 172705617

IUPAC5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H12F6N4O3/c20-18(21,22)11-6-7-12(13(8-11)29(31)32)16-27-15(19(23,24)25)14(26)17(30)28(16)9-10-4-2-1-3-5-10/h1-8H,9,26H2
InChIKeyDNTVKSGJACGCIO-UHFFFAOYSA-N
MW458.32 g/mol
LogP4.49
Rot. Bonds4

About 5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one

5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172705617) has the molecular formula C19H12F6N4O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is 5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172705617
Molecular FormulaC19H12F6N4O3
Molecular Weight458.32 g/mol
Exact Mass458.08
IUPAC Name5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H12F6N4O3/c20-18(21,22)11-6-7-12(13(8-11)29(31)32)16-27-15(19(23,24)25)14(26)17(30)28(16)9-10-4-2-1-3-5-10/h1-8H,9,26H2
InChIKeyDNTVKSGJACGCIO-UHFFFAOYSA-N
XLogP4.49
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 172705617) is 5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is Nc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(Cc2ccccc2)c1=O.
What is the InChIKey of 5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is DNTVKSGJACGCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N4O3/c20-18(21,22)11-6-7-12(13(8-11)29(31)32)16-27-15(19(23,24)25)14(26)17(30)28(16)9-10-4-2-1-3-5-10/h1-8H,9,26H2.
What are the key properties of 5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 458.32 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172705617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).