4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine

C15H12F3N5 — CID 5328085

IUPAC4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESNc1cc2ncnc(NCc3cccc(C(F)(F)F)c3)c2cn1
InChIInChI=1S/C15H12F3N5/c16-15(17,18)10-3-1-2-9(4-10)6-21-14-11-7-20-13(19)5-12(11)22-8-23-14/h1-5,7-8H,6H2,(H2,19,20)(H,21,22,23)
InChIKeyTZORILTWIYQZJR-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.24
Rot. Bonds3

About 4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine

4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 5328085) has the molecular formula C15H12F3N5 and a molecular weight of 319.29 g/mol. Its IUPAC name is 4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID5328085
Molecular FormulaC15H12F3N5
Molecular Weight319.29 g/mol
Exact Mass319.10
IUPAC Name4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESNc1cc2ncnc(NCc3cccc(C(F)(F)F)c3)c2cn1
InChIInChI=1S/C15H12F3N5/c16-15(17,18)10-3-1-2-9(4-10)6-21-14-11-7-20-13(19)5-12(11)22-8-23-14/h1-5,7-8H,6H2,(H2,19,20)(H,21,22,23)
InChIKeyTZORILTWIYQZJR-UHFFFAOYSA-N
XLogP3.24
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine (CID 5328085) is 4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine is Nc1cc2ncnc(NCc3cccc(C(F)(F)F)c3)c2cn1.
What is the InChIKey of 4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is TZORILTWIYQZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5/c16-15(17,18)10-3-1-2-9(4-10)6-21-14-11-7-20-13(19)5-12(11)22-8-23-14/h1-5,7-8H,6H2,(H2,19,20)(H,21,22,23).
What are the key properties of 4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine?
4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 319.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 5328085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).