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

C21H20N4OS — CID 46889347

IUPAC4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1ccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)cc1
InChIInChI=1S/C21H20N4OS/c1-12-16-11-14(19(22)13-3-6-15(26-2)7-4-13)5-8-18(16)27-20(12)17-9-10-24-21(23)25-17/h3-11,19H,22H2,1-2H3,(H2,23,24,25)
InChIKeyWOXPVFLBCQFWPE-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.31
Rot. Bonds4

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

4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 46889347) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID46889347
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCOc1ccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)cc1
InChIInChI=1S/C21H20N4OS/c1-12-16-11-14(19(22)13-3-6-15(26-2)7-4-13)5-8-18(16)27-20(12)17-9-10-24-21(23)25-17/h3-11,19H,22H2,1-2H3,(H2,23,24,25)
InChIKeyWOXPVFLBCQFWPE-UHFFFAOYSA-N
XLogP4.31
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6r)-6-(4-Methoxyphenyl)-2-Methyl-6-(3-Pyrimidin-5-Ylphenyl)pyrrolo[3,4-D][1,3]thiazol-4-Amine
CID 71680688
N4-[3-(dimethylamino)propyl]-6-(6-methoxy-3-pyridyl)-N2-methyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 76325260
4-(5-(3-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24740244
(+/-)-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
6-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
CID 3235398
6-(3-methoxyphenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine
CID 44142065
4-[5-methoxy-3-(2-methoxypyrimidin-5-yl)-1-benzothiophen-2-yl]-N,N-dimethylaniline
CID 44142491

Frequently Asked Questions

What is the IUPAC name of 4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 46889347) is 4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is COc1ccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)cc1.
What is the InChIKey of 4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is WOXPVFLBCQFWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-12-16-11-14(19(22)13-3-6-15(26-2)7-4-13)5-8-18(16)27-20(12)17-9-10-24-21(23)25-17/h3-11,19H,22H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 376.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 46889347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).