N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine

C25H23N5OS — CID 137429471

IUPACN-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine
SMILESCOCCNc1nc(-c2cn(C)cn2)nc2sc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C25H23N5OS/c1-30-15-19(27-16-30)23-28-24(26-13-14-31-2)21-20(17-9-5-3-6-10-17)22(32-25(21)29-23)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,26,28,29)
InChIKeyRKVHWVSLOGEMSF-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.48
Rot. Bonds7

About N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine

N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 137429471) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID137429471
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC NameN-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine
SMILESCOCCNc1nc(-c2cn(C)cn2)nc2sc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C25H23N5OS/c1-30-15-19(27-16-30)23-28-24(26-13-14-31-2)21-20(17-9-5-3-6-10-17)22(32-25(21)29-23)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,26,28,29)
InChIKeyRKVHWVSLOGEMSF-UHFFFAOYSA-N
XLogP5.48
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.48
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 N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine (CID 137429471) is N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine is COCCNc1nc(-c2cn(C)cn2)nc2sc(-c3ccccc3)c(-c3ccccc3)c12.
What is the InChIKey of N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is RKVHWVSLOGEMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-30-15-19(27-16-30)23-28-24(26-13-14-31-2)21-20(17-9-5-3-6-10-17)22(32-25(21)29-23)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,26,28,29).
What are the key properties of N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine?
N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 441.56 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 137429471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).