4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine

C21H20N4S — CID 46889386

IUPAC4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1cccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C21H20N4S/c1-12-4-3-5-14(10-12)19(22)15-6-7-18-16(11-15)13(2)20(26-18)17-8-9-24-21(23)25-17/h3-11,19H,22H2,1-2H3,(H2,23,24,25)
InChIKeyWUUOFVCLZPFLPB-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.61
Rot. Bonds3

About 4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine

4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 46889386) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID46889386
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1cccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C21H20N4S/c1-12-4-3-5-14(10-12)19(22)15-6-7-18-16(11-15)13(2)20(26-18)17-8-9-24-21(23)25-17/h3-11,19H,22H2,1-2H3,(H2,23,24,25)
InChIKeyWUUOFVCLZPFLPB-UHFFFAOYSA-N
XLogP4.61
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 46889386) is 4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is Cc1cccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1.
What is the InChIKey of 4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is WUUOFVCLZPFLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-12-4-3-5-14(10-12)19(22)15-6-7-18-16(11-15)13(2)20(26-18)17-8-9-24-21(23)25-17/h3-11,19H,22H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 360.49 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 46889386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).