7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C17H15BrF3N5O2 — CID 15983855

IUPAC7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCNc1nc(N)nc2nc(-c3ccccc3Br)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14BrN5.C2HF3O2/c1-2-18-13-10-7-8-12(9-5-3-4-6-11(9)16)19-14(10)21-15(17)20-13;3-2(4,5)1(6)7/h3-8H,2H2,1H3,(H3,17,18,19,20,21);(H,6,7)
InChIKeyBVSITSYGZNSFQO-UHFFFAOYSA-N
MW458.24 g/mol
LogP4.10
Rot. Bonds3

About 7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 15983855) has the molecular formula C17H15BrF3N5O2 and a molecular weight of 458.24 g/mol. Its IUPAC name is 7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID15983855
Molecular FormulaC17H15BrF3N5O2
Molecular Weight458.24 g/mol
Exact Mass457.04
IUPAC Name7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCCNc1nc(N)nc2nc(-c3ccccc3Br)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14BrN5.C2HF3O2/c1-2-18-13-10-7-8-12(9-5-3-4-6-11(9)16)19-14(10)21-15(17)20-13;3-2(4,5)1(6)7/h3-8H,2H2,1H3,(H3,17,18,19,20,21);(H,6,7)
InChIKeyBVSITSYGZNSFQO-UHFFFAOYSA-N
XLogP4.10
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.24
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 15983855) is 7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCNc1nc(N)nc2nc(-c3ccccc3Br)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is BVSITSYGZNSFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5.C2HF3O2/c1-2-18-13-10-7-8-12(9-5-3-4-6-11(9)16)19-14(10)21-15(17)20-13;3-2(4,5)1(6)7/h3-8H,2H2,1H3,(H3,17,18,19,20,21);(H,6,7).
What are the key properties of 7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 458.24 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15983855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).