4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine

C22H21N3OS — CID 24877601

IUPAC4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1cccc(CCc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C22H21N3OS/c1-14-18-13-16(7-6-15-4-3-5-17(12-15)26-2)8-9-20(18)27-21(14)19-10-11-24-22(23)25-19/h3-5,8-13H,6-7H2,1-2H3,(H2,23,24,25)
InChIKeyJDQNDKADACUREH-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.04
Rot. Bonds5

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

4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 24877601) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID24877601
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1cccc(CCc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C22H21N3OS/c1-14-18-13-16(7-6-15-4-3-5-17(12-15)26-2)8-9-20(18)27-21(14)19-10-11-24-22(23)25-19/h3-5,8-13H,6-7H2,1-2H3,(H2,23,24,25)
InChIKeyJDQNDKADACUREH-UHFFFAOYSA-N
XLogP5.04
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(2-aminopyrimidin-4-yl)-3-methylthieno[2,3-c]pyridin-5-yl]methyl]phenol
CID 143616204
2-[2-(3-methoxyphenyl)ethyl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine
CID 139215011
[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine
CID 95459878
1-[5-(2-aminopyrimidin-4-yl)-6-methyl-2-pyridinyl]-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 159937082
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
1-methoxy-3-[2-[3-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870937
4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine
CID 24877368
2-[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]ethanamine
CID 95469549
2-[(3-methoxyphenyl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 61025987
4-[(2R)-1-[(3-methoxyphenyl)methyl]piperidin-2-yl]pyrimidin-2-amine
CID 95844879
2-N-[(3-methoxyphenyl)methyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 166178490
2-N-[(3-methoxyphenyl)methyl]pyridine-2,3-diamine
CID 61029303

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 24877601) is 4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is COc1cccc(CCc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1.
What is the InChIKey of 4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is JDQNDKADACUREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-14-18-13-16(7-6-15-4-3-5-17(12-15)26-2)8-9-20(18)27-21(14)19-10-11-24-22(23)25-19/h3-5,8-13H,6-7H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 375.50 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 24877601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).