2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C16H14F3N5O2 — CID 22391939

IUPAC2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCN1c2ccccc2Cc2c1nc(N)c(C#N)c2N.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13N5.C2HF3O2/c1-19-11-5-3-2-4-8(11)6-9-12(16)10(7-15)13(17)18-14(9)19;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H4,16,17,18);(H,6,7)
InChIKeyIEDJXVSTZVVPRR-UHFFFAOYSA-N
MW365.32 g/mol
LogP2.42
Rot. Bonds

About 2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 22391939) has the molecular formula C16H14F3N5O2 and a molecular weight of 365.32 g/mol. Its IUPAC name is 2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID22391939
Molecular FormulaC16H14F3N5O2
Molecular Weight365.32 g/mol
Exact Mass365.11
IUPAC Name2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCN1c2ccccc2Cc2c1nc(N)c(C#N)c2N.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13N5.C2HF3O2/c1-19-11-5-3-2-4-8(11)6-9-12(16)10(7-15)13(17)18-14(9)19;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H4,16,17,18);(H,6,7)
InChIKeyIEDJXVSTZVVPRR-UHFFFAOYSA-N
XLogP2.42
TPSA129.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 22391939) is 2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is CN1c2ccccc2Cc2c1nc(N)c(C#N)c2N.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is IEDJXVSTZVVPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5.C2HF3O2/c1-19-11-5-3-2-4-8(11)6-9-12(16)10(7-15)13(17)18-14(9)19;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H4,16,17,18);(H,6,7).
What are the key properties of 2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 365.32 g/mol, XLogP of 2.42, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-10-methyl-5H-benzo[b][1,8]naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22391939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).