6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C17H14F3N3S — CID 166120003

IUPAC6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NC/C=C/c3ccccc3)nc(C(F)(F)F)nc2s1
InChIInChI=1S/C17H14F3N3S/c1-11-10-13-14(21-9-5-8-12-6-3-2-4-7-12)22-16(17(18,19)20)23-15(13)24-11/h2-8,10H,9H2,1H3,(H,21,22,23)/b8-5+
InChIKeyUWNJQEWXJHATNA-VMPITWQZSA-N
MW349.38 g/mol
LogP5.14
Rot. Bonds4

About 6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 166120003) has the molecular formula C17H14F3N3S and a molecular weight of 349.38 g/mol. Its IUPAC name is 6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID166120003
Molecular FormulaC17H14F3N3S
Molecular Weight349.38 g/mol
Exact Mass349.09
IUPAC Name6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NC/C=C/c3ccccc3)nc(C(F)(F)F)nc2s1
InChIInChI=1S/C17H14F3N3S/c1-11-10-13-14(21-9-5-8-12-6-3-2-4-7-12)22-16(17(18,19)20)23-15(13)24-11/h2-8,10H,9H2,1H3,(H,21,22,23)/b8-5+
InChIKeyUWNJQEWXJHATNA-VMPITWQZSA-N
XLogP5.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.38
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 166120003) is 6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1cc2c(NC/C=C/c3ccccc3)nc(C(F)(F)F)nc2s1.
What is the InChIKey of 6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is UWNJQEWXJHATNA-VMPITWQZSA-N. The full InChI is InChI=1S/C17H14F3N3S/c1-11-10-13-14(21-9-5-8-12-6-3-2-4-7-12)22-16(17(18,19)20)23-15(13)24-11/h2-8,10H,9H2,1H3,(H,21,22,23)/b8-5+.
What are the key properties of 6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 349.38 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(E)-3-phenylprop-2-enyl]-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166120003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).