5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C11H8F3N5O3 — CID 2959007

IUPAC5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N5O3/c12-11(13,14)22-7-3-1-6(2-4-7)18-10-8(19(20)21)9(15)16-5-17-10/h1-5H,(H3,15,16,17,18)
InChIKeyBRWHGDPUXCJJIA-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.61
Rot. Bonds4

About 5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 2959007) has the molecular formula C11H8F3N5O3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID2959007
Molecular FormulaC11H8F3N5O3
Molecular Weight315.21 g/mol
Exact Mass315.06
IUPAC Name5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N5O3/c12-11(13,14)22-7-3-1-6(2-4-7)18-10-8(19(20)21)9(15)16-5-17-10/h1-5H,(H3,15,16,17,18)
InChIKeyBRWHGDPUXCJJIA-UHFFFAOYSA-N
XLogP2.61
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.61
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 5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 2959007) is 5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is Nc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is BRWHGDPUXCJJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O3/c12-11(13,14)22-7-3-1-6(2-4-7)18-10-8(19(20)21)9(15)16-5-17-10/h1-5H,(H3,15,16,17,18).
What are the key properties of 5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 315.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 2959007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).