N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine

C16H10F4N6O4 — CID 58854580

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine
SMILESCc1cc(NCc2cc(F)cc(C(F)(F)F)c2)nc2nc([N+](=O)[O-])nc([N+](=O)[O-])c12
InChIInChI=1S/C16H10F4N6O4/c1-7-2-11(21-6-8-3-9(16(18,19)20)5-10(17)4-8)22-13-12(7)14(25(27)28)24-15(23-13)26(29)30/h2-5H,6H2,1H3,(H,21,22,23,24)
InChIKeyBLICXJOOJPXSFU-UHFFFAOYSA-N
MW426.29 g/mol
LogP3.92
Rot. Bonds5

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine (PubChem CID 58854580) has the molecular formula C16H10F4N6O4 and a molecular weight of 426.29 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine
PubChem CID58854580
Molecular FormulaC16H10F4N6O4
Molecular Weight426.29 g/mol
Exact Mass426.07
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine
SMILESCc1cc(NCc2cc(F)cc(C(F)(F)F)c2)nc2nc([N+](=O)[O-])nc([N+](=O)[O-])c12
InChIInChI=1S/C16H10F4N6O4/c1-7-2-11(21-6-8-3-9(16(18,19)20)5-10(17)4-8)22-13-12(7)14(25(27)28)24-15(23-13)26(29)30/h2-5H,6H2,1H3,(H,21,22,23,24)
InChIKeyBLICXJOOJPXSFU-UHFFFAOYSA-N
XLogP3.92
TPSA136.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.92
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-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine (CID 58854580) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine is Cc1cc(NCc2cc(F)cc(C(F)(F)F)c2)nc2nc([N+](=O)[O-])nc([N+](=O)[O-])c12.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine?
The InChIKey is BLICXJOOJPXSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N6O4/c1-7-2-11(21-6-8-3-9(16(18,19)20)5-10(17)4-8)22-13-12(7)14(25(27)28)24-15(23-13)26(29)30/h2-5H,6H2,1H3,(H,21,22,23,24).
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine has a molecular weight of 426.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dinitropyrido[2,3-d]pyrimidin-7-amine is sourced from PubChem (CID 58854580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).