N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C21H15F4N5O4 — CID 121279996

IUPACN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc2c(-c3nc(Nc4cc([N+](=O)[O-])c(F)cc4OC)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C21H15F4N5O4/c1-33-10-3-4-11-12(8-26-15(11)5-10)19-13(21(23,24)25)9-27-20(29-19)28-16-7-17(30(31)32)14(22)6-18(16)34-2/h3-9,26H,1-2H3,(H,27,28,29)
InChIKeyIZEUKRXCWCYTCT-UHFFFAOYSA-N
MW477.37 g/mol
LogP5.45
Rot. Bonds6

About N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 121279996) has the molecular formula C21H15F4N5O4 and a molecular weight of 477.37 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID121279996
Molecular FormulaC21H15F4N5O4
Molecular Weight477.37 g/mol
Exact Mass477.11
IUPAC NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc2c(-c3nc(Nc4cc([N+](=O)[O-])c(F)cc4OC)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C21H15F4N5O4/c1-33-10-3-4-11-12(8-26-15(11)5-10)19-13(21(23,24)25)9-27-20(29-19)28-16-7-17(30(31)32)14(22)6-18(16)34-2/h3-9,26H,1-2H3,(H,27,28,29)
InChIKeyIZEUKRXCWCYTCT-UHFFFAOYSA-N
XLogP5.45
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 121279996) is N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is COc1ccc2c(-c3nc(Nc4cc([N+](=O)[O-])c(F)cc4OC)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is IZEUKRXCWCYTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O4/c1-33-10-3-4-11-12(8-26-15(11)5-10)19-13(21(23,24)25)9-27-20(29-19)28-16-7-17(30(31)32)14(22)6-18(16)34-2/h3-9,26H,1-2H3,(H,27,28,29).
What are the key properties of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 477.37 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 121279996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).