4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine

C24H31N4O2S+ — CID 2427876

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCOc1cc2c(cc1OC)CN(c1nc(C[NH+]3CCCC3)nc3sc(C)c(C)c13)CC2
InChIInChI=1S/C24H30N4O2S/c1-15-16(2)31-24-22(15)23(25-21(26-24)14-27-8-5-6-9-27)28-10-7-17-11-19(29-3)20(30-4)12-18(17)13-28/h11-12H,5-10,13-14H2,1-4H3/p+1
InChIKeyVCERLNGTLWEWPR-UHFFFAOYSA-O
MW439.61 g/mol
LogP3.07
Rot. Bonds5

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine (PubChem CID 2427876) has the molecular formula C24H31N4O2S+ and a molecular weight of 439.61 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
PubChem CID2427876
Molecular FormulaC24H31N4O2S+
Molecular Weight439.61 g/mol
Exact Mass439.22
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCOc1cc2c(cc1OC)CN(c1nc(C[NH+]3CCCC3)nc3sc(C)c(C)c13)CC2
InChIInChI=1S/C24H30N4O2S/c1-15-16(2)31-24-22(15)23(25-21(26-24)14-27-8-5-6-9-27)28-10-7-17-11-19(29-3)20(30-4)12-18(17)13-28/h11-12H,5-10,13-14H2,1-4H3/p+1
InChIKeyVCERLNGTLWEWPR-UHFFFAOYSA-O
XLogP3.07
TPSA51.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

12-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-10-(piperidin-1-ium-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 2128515
4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133273599
4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 2125585
6,7-dimethoxy-2-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 99709158
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
CID 133278747
4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 2412396
4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2561349
4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2461174
2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
CID 9327147
[4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol
CID 9250923
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 30636730
2-benzyl-5,6-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 4083738

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine (CID 2427876) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine is COc1cc2c(cc1OC)CN(c1nc(C[NH+]3CCCC3)nc3sc(C)c(C)c13)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine?
The InChIKey is VCERLNGTLWEWPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N4O2S/c1-15-16(2)31-24-22(15)23(25-21(26-24)14-27-8-5-6-9-27)28-10-7-17-11-19(29-3)20(30-4)12-18(17)13-28/h11-12H,5-10,13-14H2,1-4H3/p+1.
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine has a molecular weight of 439.61 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2427876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).