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

C21H19N3OS — CID 24740244

IUPAC4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C21H19N3OS/c1-13-17-12-15(10-14-4-3-5-16(11-14)25-2)6-7-19(17)26-20(13)18-8-9-23-21(22)24-18/h3-9,11-12H,10H2,1-2H3,(H2,22,23,24)
InChIKeyZGNMLTMSLMGZKE-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.85
Rot. Bonds4

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

4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 24740244) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID24740244
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIInChI=1S/C21H19N3OS/c1-13-17-12-15(10-14-4-3-5-16(11-14)25-2)6-7-19(17)26-20(13)18-8-9-23-21(22)24-18/h3-9,11-12H,10H2,1-2H3,(H2,22,23,24)
InChIKeyZGNMLTMSLMGZKE-UHFFFAOYSA-N
XLogP4.85
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164615715
3-(2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yloxy)phenol
CID 24877483
(+/-)-3-(Amino(2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)phenol
CID 24877716
3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)phenol
CID 24878398
4-(5-(Amino(3-methoxyphenyl)methyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878503
6-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968200
(6-Benzo[b]thiophen-2-yl-2-methoxy-pyrimidin-4-yl)-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 53323184
(2S)-5-(5-((4-(1-(1H-Tetrazol-5-yl)pent-3-yn-2-yl)phenoxy)methyl)benzo[b] thiophen-3-yl)-4-methylpyrimidine
CID 131986075
5-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 3233095
6-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 3234363
6-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
CID 3235398
6-(3-methoxyphenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine
CID 44142065

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 24740244) is 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is COc1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1.
What is the InChIKey of 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is ZGNMLTMSLMGZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-13-17-12-15(10-14-4-3-5-16(11-14)25-2)6-7-19(17)26-20(13)18-8-9-23-21(22)24-18/h3-9,11-12H,10H2,1-2H3,(H2,22,23,24).
What are the key properties of 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 361.47 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 24740244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).