2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine

C25H20F3N5OS — CID 137429659

IUPAC2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCn1ccnc1-c1nc(NCCOC(F)(F)F)c2c(-c3ccccc3)c(-c3ccccc3)sc2n1
InChIInChI=1S/C25H20F3N5OS/c1-33-14-12-30-23(33)22-31-21(29-13-15-34-25(26,27)28)19-18(16-8-4-2-5-9-16)20(35-24(19)32-22)17-10-6-3-7-11-17/h2-12,14H,13,15H2,1H3,(H,29,31,32)
InChIKeyVDSINMJKQCVORY-UHFFFAOYSA-N
MW495.53 g/mol
LogP6.37
Rot. Bonds7

About 2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine

2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 137429659) has the molecular formula C25H20F3N5OS and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID137429659
Molecular FormulaC25H20F3N5OS
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Name2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCn1ccnc1-c1nc(NCCOC(F)(F)F)c2c(-c3ccccc3)c(-c3ccccc3)sc2n1
InChIInChI=1S/C25H20F3N5OS/c1-33-14-12-30-23(33)22-31-21(29-13-15-34-25(26,27)28)19-18(16-8-4-2-5-9-16)20(35-24(19)32-22)17-10-6-3-7-11-17/h2-12,14H,13,15H2,1H3,(H,29,31,32)
InChIKeyVDSINMJKQCVORY-UHFFFAOYSA-N
XLogP6.37
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine (CID 137429659) is 2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine is Cn1ccnc1-c1nc(NCCOC(F)(F)F)c2c(-c3ccccc3)c(-c3ccccc3)sc2n1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is VDSINMJKQCVORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5OS/c1-33-14-12-30-23(33)22-31-21(29-13-15-34-25(26,27)28)19-18(16-8-4-2-5-9-16)20(35-24(19)32-22)17-10-6-3-7-11-17/h2-12,14H,13,15H2,1H3,(H,29,31,32).
What are the key properties of 2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine?
2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 495.53 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 137429659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).