5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine

C17H20N5S+ — CID 8566414

IUPAC5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCN(c4cc[nH+]cc4)CC3)c2c1C
InChIInChI=1S/C17H19N5S/c1-12-13(2)23-17-15(12)16(19-11-20-17)22-9-7-21(8-10-22)14-3-5-18-6-4-14/h3-6,11H,7-10H2,1-2H3/p+1
InChIKeyMSMVGWOBBCMEGO-UHFFFAOYSA-O
MW326.45 g/mol
LogP2.45
Rot. Bonds2

About 5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine

5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine (PubChem CID 8566414) has the molecular formula C17H20N5S+ and a molecular weight of 326.45 g/mol. Its IUPAC name is 5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
PubChem CID8566414
Molecular FormulaC17H20N5S+
Molecular Weight326.45 g/mol
Exact Mass326.14
IUPAC Name5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCN(c4cc[nH+]cc4)CC3)c2c1C
InChIInChI=1S/C17H19N5S/c1-12-13(2)23-17-15(12)16(19-11-20-17)22-9-7-21(8-10-22)14-3-5-18-6-4-14/h3-6,11H,7-10H2,1-2H3/p+1
InChIKeyMSMVGWOBBCMEGO-UHFFFAOYSA-O
XLogP2.45
TPSA46.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 705854
4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 35475008
5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 8566523
4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1039191
4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80673981
4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 18526382
4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80670146
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 9279863
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 62067433
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1276160
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 30270407
[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 34009296

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine (CID 8566414) is 5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine is Cc1sc2ncnc(N3CCN(c4cc[nH+]cc4)CC3)c2c1C.
What is the InChIKey of 5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The InChIKey is MSMVGWOBBCMEGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5S/c1-12-13(2)23-17-15(12)16(19-11-20-17)22-9-7-21(8-10-22)14-3-5-18-6-4-14/h3-6,11H,7-10H2,1-2H3/p+1.
What are the key properties of 5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine has a molecular weight of 326.45 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 8566414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).