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

C19H9F9N4O3 — CID 172790633

IUPAC5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C19H9F9N4O3/c20-17(21,22)8-1-4-10(5-2-8)31-15(30-14(19(26,27)28)13(29)16(31)33)11-6-3-9(18(23,24)25)7-12(11)32(34)35/h1-7H,29H2
InChIKeyPNEIDWOJMXAXDE-UHFFFAOYSA-N
MW512.29 g/mol
LogP5.45
Rot. Bonds3

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

5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 172790633) has the molecular formula C19H9F9N4O3 and a molecular weight of 512.29 g/mol. Its IUPAC name is 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID172790633
Molecular FormulaC19H9F9N4O3
Molecular Weight512.29 g/mol
Exact Mass512.05
IUPAC Name5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C19H9F9N4O3/c20-17(21,22)8-1-4-10(5-2-8)31-15(30-14(19(26,27)28)13(29)16(31)33)11-6-3-9(18(23,24)25)7-12(11)32(34)35/h1-7H,29H2
InChIKeyPNEIDWOJMXAXDE-UHFFFAOYSA-N
XLogP5.45
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.29
LogP ≤ 55.45
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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Related Compounds

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CID 161403694
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CID 161791475
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CID 161989976
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CID 162000781
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CID 171753987
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CID 172701399

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 172790633) is 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is Nc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is PNEIDWOJMXAXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F9N4O3/c20-17(21,22)8-1-4-10(5-2-8)31-15(30-14(19(26,27)28)13(29)16(31)33)11-6-3-9(18(23,24)25)7-12(11)32(34)35/h1-7H,29H2.
What are the key properties of 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 512.29 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 172790633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).