6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine

C22H21N3O2S — CID 53323184

IUPAC6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(-c3cc4ccccc4s3)nc(OC)n2)cc1
InChIInChI=1S/C22H21N3O2S/c1-26-17-9-7-15(8-10-17)11-12-23-21-14-18(24-22(25-21)27-2)20-13-16-5-3-4-6-19(16)28-20/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,25)
InChIKeyGYWQFXDSZVIMIP-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.03
Rot. Bonds7

About 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine

6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine (PubChem CID 53323184) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
PubChem CID53323184
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(-c3cc4ccccc4s3)nc(OC)n2)cc1
InChIInChI=1S/C22H21N3O2S/c1-26-17-9-7-15(8-10-17)11-12-23-21-14-18(24-22(25-21)27-2)20-13-16-5-3-4-6-19(16)28-20/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,25)
InChIKeyGYWQFXDSZVIMIP-UHFFFAOYSA-N
XLogP5.03
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine with MolForge

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Related Compounds

(2S)-2-[[6-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 78319175
N-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457693
(1S,3S)-N1-(7-methoxy-4-methylquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 44442095
N-(2-methoxy-5-methylphenyl)-2,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 5185787
N4-[3-(dimethylamino)propyl]-6-(6-methoxy-3-pyridyl)-N2-methyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 76325260
N-(4-methoxyphenyl)-2-(thiophen-2-yl)quinazolin-4-amine
CID 2473040
N*2*-(4-Methoxy-2-methyl-phenyl)-N*4*-methyl-N*4*-phenyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 10474673
(1S,3S)-N1-(6-fluoro-4-methoxyquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 11165058
6-[5-(difluoromethyl)thiophen-2-yl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11567324
[6-(3-Methanesulfonyl-phenyl)-2-methoxy-pyrimidin-4-yl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 11582363
[2-(4-Methoxy-phenyl)-ethyl]-[2-methoxy-6-(5-pyrrolidin-1-ylmethyl-thiophen-2-yl)-pyrimidin-4-yl]-amine
CID 11718798
N-(4-methoxyphenyl)-N-methyl-2-phenylthieno[3,2-d]pyrimidin-4-amine
CID 16666964

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine (CID 53323184) is 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine is COc1ccc(CCNc2cc(-c3cc4ccccc4s3)nc(OC)n2)cc1.
What is the InChIKey of 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is GYWQFXDSZVIMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-26-17-9-7-15(8-10-17)11-12-23-21-14-18(24-22(25-21)27-2)20-13-16-5-3-4-6-19(16)28-20/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,25).
What are the key properties of 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 391.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-2-yl)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 53323184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).