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

C20H14F6N4O3 — CID 172701399

IUPAC5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc(C(F)(F)F)c(N)c2=O)cc1
InChIInChI=1S/C20H14F6N4O3/c1-10-2-4-11(5-3-10)9-29-17(28-16(20(24,25)26)15(27)18(29)31)13-7-6-12(19(21,22)23)8-14(13)30(32)33/h2-8H,9,27H2,1H3
InChIKeyCZZJPFUISVDMQH-UHFFFAOYSA-N
MW472.35 g/mol
LogP4.80
Rot. Bonds4

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

5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172701399) has the molecular formula C20H14F6N4O3 and a molecular weight of 472.35 g/mol. Its IUPAC name is 5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172701399
Molecular FormulaC20H14F6N4O3
Molecular Weight472.35 g/mol
Exact Mass472.10
IUPAC Name5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc(C(F)(F)F)c(N)c2=O)cc1
InChIInChI=1S/C20H14F6N4O3/c1-10-2-4-11(5-3-10)9-29-17(28-16(20(24,25)26)15(27)18(29)31)13-7-6-12(19(21,22)23)8-14(13)30(32)33/h2-8H,9,27H2,1H3
InChIKeyCZZJPFUISVDMQH-UHFFFAOYSA-N
XLogP4.80
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 54.80
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-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 172701399) is 5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is Cc1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc(C(F)(F)F)c(N)c2=O)cc1.
What is the InChIKey of 5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is CZZJPFUISVDMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4O3/c1-10-2-4-11(5-3-10)9-29-17(28-16(20(24,25)26)15(27)18(29)31)13-7-6-12(19(21,22)23)8-14(13)30(32)33/h2-8H,9,27H2,1H3.
What are the key properties of 5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 472.35 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172701399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).