N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C17H10F3N5O3S — CID 18460081

IUPACN-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2nc(-c3ccno3)nc3sc(C(F)(F)F)cc23)c1
InChIInChI=1S/C17H10F3N5O3S/c18-17(19,20)13-7-11-14(21-8-9-2-1-3-10(6-9)25(26)27)23-15(24-16(11)29-13)12-4-5-22-28-12/h1-7H,8H2,(H,21,23,24)
InChIKeyQVIAWRDDIVBQEX-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.89
Rot. Bonds5

About N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460081) has the molecular formula C17H10F3N5O3S and a molecular weight of 421.36 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460081
Molecular FormulaC17H10F3N5O3S
Molecular Weight421.36 g/mol
Exact Mass421.05
IUPAC NameN-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2nc(-c3ccno3)nc3sc(C(F)(F)F)cc23)c1
InChIInChI=1S/C17H10F3N5O3S/c18-17(19,20)13-7-11-14(21-8-9-2-1-3-10(6-9)25(26)27)23-15(24-16(11)29-13)12-4-5-22-28-12/h1-7H,8H2,(H,21,23,24)
InChIKeyQVIAWRDDIVBQEX-UHFFFAOYSA-N
XLogP4.89
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.89
H-Bond Donors ≤ 51
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 N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18460081) is N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1cccc(CNc2nc(-c3ccno3)nc3sc(C(F)(F)F)cc23)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is QVIAWRDDIVBQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5O3S/c18-17(19,20)13-7-11-14(21-8-9-2-1-3-10(6-9)25(26)27)23-15(24-16(11)29-13)12-4-5-22-28-12/h1-7H,8H2,(H,21,23,24).
What are the key properties of N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 421.36 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).