4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine

C24H26N4OS — CID 24878401

IUPAC4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(OCCN(C)C)c3)cc12
InChIInChI=1S/C24H26N4OS/c1-16-20-15-18(13-17-5-4-6-19(14-17)29-12-11-28(2)3)7-8-22(20)30-23(16)21-9-10-26-24(25)27-21/h4-10,14-15H,11-13H2,1-3H3,(H2,25,26,27)
InChIKeyZBXNGRYKXSKEGN-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.78
Rot. Bonds7

About 4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine

4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 24878401) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID24878401
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(OCCN(C)C)c3)cc12
InChIInChI=1S/C24H26N4OS/c1-16-20-15-18(13-17-5-4-6-19(14-17)29-12-11-28(2)3)7-8-22(20)30-23(16)21-9-10-26-24(25)27-21/h4-10,14-15H,11-13H2,1-3H3,(H2,25,26,27)
InChIKeyZBXNGRYKXSKEGN-UHFFFAOYSA-N
XLogP4.78
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.78
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 131986075
CID 131986075
CID 44142491
CID 44142491
CID 46889347
CID 46889347
CID 53301493
CID 53301493
CID 122180249
CID 122180249
CID 24878397
CID 24878397
CID 24878508
CID 24878508

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 24878401) is 4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(OCCN(C)C)c3)cc12.
What is the InChIKey of 4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is ZBXNGRYKXSKEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-16-20-15-18(13-17-5-4-6-19(14-17)29-12-11-28(2)3)7-8-22(20)30-23(16)21-9-10-26-24(25)27-21/h4-10,14-15H,11-13H2,1-3H3,(H2,25,26,27).
What are the key properties of 4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 418.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 24878401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).