4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H15F3N4O2S — CID 86612624

IUPAC4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(Nc2nccc(-c3ccc(N)s3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N4S.C2HF3O2/c1-10-3-2-4-11(9-10)18-15-17-8-7-12(19-15)13-5-6-14(16)20-13;3-2(4,5)1(6)7/h2-9H,16H2,1H3,(H,17,18,19);(H,6,7)
InChIKeyBGGWCEFIGBVBNK-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.47
Rot. Bonds3

About 4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 86612624) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID86612624
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(Nc2nccc(-c3ccc(N)s3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N4S.C2HF3O2/c1-10-3-2-4-11(9-10)18-15-17-8-7-12(19-15)13-5-6-14(16)20-13;3-2(4,5)1(6)7/h2-9H,16H2,1H3,(H,17,18,19);(H,6,7)
InChIKeyBGGWCEFIGBVBNK-UHFFFAOYSA-N
XLogP4.47
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 86612624) is 4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1cccc(Nc2nccc(-c3ccc(N)s3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BGGWCEFIGBVBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S.C2HF3O2/c1-10-3-2-4-11(9-10)18-15-17-8-7-12(19-15)13-5-6-14(16)20-13;3-2(4,5)1(6)7/h2-9H,16H2,1H3,(H,17,18,19);(H,6,7).
What are the key properties of 4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 396.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86612624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).