4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine

C19H15N3S — CID 24877599

IUPAC4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C19H15N3S/c1-12-15-11-14(13-5-3-2-4-6-13)7-8-17(15)23-18(12)16-9-10-21-19(20)22-16/h2-11H,1H3,(H2,20,21,22)
InChIKeyBKTUBUVPPGLBKD-UHFFFAOYSA-N
MW317.42 g/mol
LogP4.92
Rot. Bonds2

About 4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine

4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine (PubChem CID 24877599) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is 4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine
PubChem CID24877599
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC Name4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C19H15N3S/c1-12-15-11-14(13-5-3-2-4-6-13)7-8-17(15)23-18(12)16-9-10-21-19(20)22-16/h2-11H,1H3,(H2,20,21,22)
InChIKeyBKTUBUVPPGLBKD-UHFFFAOYSA-N
XLogP4.92
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine (CID 24877599) is 4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine is Cc1c(-c2ccnc(N)n2)sc2ccc(-c3ccccc3)cc12.
What is the InChIKey of 4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine?
The InChIKey is BKTUBUVPPGLBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S/c1-12-15-11-14(13-5-3-2-4-6-13)7-8-17(15)23-18(12)16-9-10-21-19(20)22-16/h2-11H,1H3,(H2,20,21,22).
What are the key properties of 4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine?
4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine has a molecular weight of 317.42 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-phenyl-1-benzothiophen-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 24877599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).