4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine

C22H21N3O2S — CID 24878509

IUPAC4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1ccc(OC)c(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C22H21N3O2S/c1-13-17-11-14(10-15-12-16(26-2)5-6-19(15)27-3)4-7-20(17)28-21(13)18-8-9-24-22(23)25-18/h4-9,11-12H,10H2,1-3H3,(H2,23,24,25)
InChIKeyJORZFBMPZAGVDV-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.86
Rot. Bonds5

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

4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 24878509) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID24878509
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1ccc(OC)c(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C22H21N3O2S/c1-13-17-11-14(10-15-12-16(26-2)5-6-19(15)27-3)4-7-20(17)28-21(13)18-8-9-24-22(23)25-18/h4-9,11-12H,10H2,1-3H3,(H2,23,24,25)
InChIKeyJORZFBMPZAGVDV-UHFFFAOYSA-N
XLogP4.86
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 24740244
CID 24740244
CID 24877483
CID 24877483
CID 24877716
CID 24877716
CID 24878398
CID 24878398
CID 24878503
CID 24878503
CID 53323184
CID 53323184
CID 3235398
CID 3235398
CID 44142065
CID 44142065
CID 44142491
CID 44142491
CID 46889347
CID 46889347
CID 53301493
CID 53301493
CID 118734190
CID 118734190

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 24878509) is 4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is COc1ccc(OC)c(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1.
What is the InChIKey of 4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is JORZFBMPZAGVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-13-17-11-14(10-15-12-16(26-2)5-6-19(15)27-3)4-7-20(17)28-21(13)18-8-9-24-22(23)25-18/h4-9,11-12H,10H2,1-3H3,(H2,23,24,25).
What are the key properties of 4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 391.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 24878509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).