6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine

C24H17N3OS — CID 117089498

IUPAC6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESc1ccc(Oc2ccc(Nc3cc(-c4csc5ccccc45)ncn3)cc2)cc1
InChIInChI=1S/C24H17N3OS/c1-2-6-18(7-3-1)28-19-12-10-17(11-13-19)27-24-14-22(25-16-26-24)21-15-29-23-9-5-4-8-20(21)23/h1-16H,(H,25,26,27)
InChIKeyGBNLAVNDEIPHTB-UHFFFAOYSA-N
MW395.49 g/mol
LogP6.89
Rot. Bonds5

About 6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine

6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine (PubChem CID 117089498) has the molecular formula C24H17N3OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine
PubChem CID117089498
Molecular FormulaC24H17N3OS
Molecular Weight395.49 g/mol
Exact Mass395.11
IUPAC Name6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESc1ccc(Oc2ccc(Nc3cc(-c4csc5ccccc45)ncn3)cc2)cc1
InChIInChI=1S/C24H17N3OS/c1-2-6-18(7-3-1)28-19-12-10-17(11-13-19)27-24-14-22(25-16-26-24)21-15-29-23-9-5-4-8-20(21)23/h1-16H,(H,25,26,27)
InChIKeyGBNLAVNDEIPHTB-UHFFFAOYSA-N
XLogP6.89
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
2-[[6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethanol
CID 50956839
4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112863830
N-(4-phenoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 171989336
N-(4-bromophenyl)-6-phenylpyrimidin-4-amine
CID 16876814
1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117093882
6-dibenzofuran-4-yl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-amine
CID 122684731
2-(1-benzothiophen-3-yl)-N-phenylpyridine-4-carboxamide
CID 117090009
1-N-(6-methylpyrimidin-4-yl)-4-N-(6-phenylpyrimidin-4-yl)benzene-1,4-diamine
CID 108773977
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122316291
[6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide
CID 115264535
N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide
CID 66769733

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine (CID 117089498) is 6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine is c1ccc(Oc2ccc(Nc3cc(-c4csc5ccccc45)ncn3)cc2)cc1.
What is the InChIKey of 6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The InChIKey is GBNLAVNDEIPHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3OS/c1-2-6-18(7-3-1)28-19-12-10-17(11-13-19)27-24-14-22(25-16-26-24)21-15-29-23-9-5-4-8-20(21)23/h1-16H,(H,25,26,27).
What are the key properties of 6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine?
6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine has a molecular weight of 395.49 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 117089498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).