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

C19H15N3OS — CID 24877480

IUPAC4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C19H15N3OS/c1-12-15-11-14(23-13-5-3-2-4-6-13)7-8-17(15)24-18(12)16-9-10-21-19(20)22-16/h2-11H,1H3,(H2,20,21,22)
InChIKeyDOKAUZZEUQQEQR-UHFFFAOYSA-N
MW333.42 g/mol
LogP5.04
Rot. Bonds3

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

4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine (PubChem CID 24877480) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine
PubChem CID24877480
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C19H15N3OS/c1-12-15-11-14(23-13-5-3-2-4-6-13)7-8-17(15)24-18(12)16-9-10-21-19(20)22-16/h2-11H,1H3,(H2,20,21,22)
InChIKeyDOKAUZZEUQQEQR-UHFFFAOYSA-N
XLogP5.04
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine (CID 24877480) is 4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine is Cc1c(-c2ccnc(N)n2)sc2ccc(Oc3ccccc3)cc12.
What is the InChIKey of 4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine?
The InChIKey is DOKAUZZEUQQEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-12-15-11-14(23-13-5-3-2-4-6-13)7-8-17(15)24-18(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-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine?
4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine has a molecular weight of 333.42 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-phenoxy-1-benzothiophen-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 24877480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).