4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine

C25H19N3S — CID 139449847

IUPAC4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine
SMILESNc1nc(-c2ccccc2)c(Cc2ccccc2)c(-c2cc3ccccc3s2)n1
InChIInChI=1S/C25H19N3S/c26-25-27-23(18-11-5-2-6-12-18)20(15-17-9-3-1-4-10-17)24(28-25)22-16-19-13-7-8-14-21(19)29-22/h1-14,16H,15H2,(H2,26,27,28)
InChIKeyIARXLJKOPFIFNX-UHFFFAOYSA-N
MW393.52 g/mol
LogP6.20
Rot. Bonds4

About 4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine

4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine (PubChem CID 139449847) has the molecular formula C25H19N3S and a molecular weight of 393.52 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine
PubChem CID139449847
Molecular FormulaC25H19N3S
Molecular Weight393.52 g/mol
Exact Mass393.13
IUPAC Name4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine
SMILESNc1nc(-c2ccccc2)c(Cc2ccccc2)c(-c2cc3ccccc3s2)n1
InChIInChI=1S/C25H19N3S/c26-25-27-23(18-11-5-2-6-12-18)20(15-17-9-3-1-4-10-17)24(28-25)22-16-19-13-7-8-14-21(19)29-22/h1-14,16H,15H2,(H2,26,27,28)
InChIKeyIARXLJKOPFIFNX-UHFFFAOYSA-N
XLogP6.20
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine?
The IUPAC name of 4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine (CID 139449847) is 4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine is Nc1nc(-c2ccccc2)c(Cc2ccccc2)c(-c2cc3ccccc3s2)n1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine?
The InChIKey is IARXLJKOPFIFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3S/c26-25-27-23(18-11-5-2-6-12-18)20(15-17-9-3-1-4-10-17)24(28-25)22-16-19-13-7-8-14-21(19)29-22/h1-14,16H,15H2,(H2,26,27,28).
What are the key properties of 4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine?
4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine has a molecular weight of 393.52 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine is sourced from PubChem (CID 139449847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).