4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine

C14H19ClN3S+ — CID 2412396

IUPAC4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(C[NH+]3CCCCC3)nc(Cl)c2c1C
InChIInChI=1S/C14H18ClN3S/c1-9-10(2)19-14-12(9)13(15)16-11(17-14)8-18-6-4-3-5-7-18/h3-8H2,1-2H3/p+1
InChIKeyNPGUYIWHZCFXDH-UHFFFAOYSA-O
MW296.85 g/mol
LogP2.53
Rot. Bonds2

About 4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine

4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine (PubChem CID 2412396) has the molecular formula C14H19ClN3S+ and a molecular weight of 296.85 g/mol. Its IUPAC name is 4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
PubChem CID2412396
Molecular FormulaC14H19ClN3S+
Molecular Weight296.85 g/mol
Exact Mass296.10
IUPAC Name4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(C[NH+]3CCCCC3)nc(Cl)c2c1C
InChIInChI=1S/C14H18ClN3S/c1-9-10(2)19-14-12(9)13(15)16-11(17-14)8-18-6-4-3-5-7-18/h3-8H2,1-2H3/p+1
InChIKeyNPGUYIWHZCFXDH-UHFFFAOYSA-O
XLogP2.53
TPSA30.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine
CID 2566107
2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium
CID 2093341
4-chloro-2-(cyclohexyloxymethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43329285
4-chloro-2-(methoxymethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43146917
N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide
CID 9318847
5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
CID 2464430
4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 114211085
N'-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63693818
N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-N-(cyclobutylmethyl)ethanamine
CID 107398260
1-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-3-ol
CID 61434696
2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
CID 9327147
N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60890986

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine (CID 2412396) is 4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine is Cc1sc2nc(C[NH+]3CCCCC3)nc(Cl)c2c1C.
What is the InChIKey of 4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine?
The InChIKey is NPGUYIWHZCFXDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18ClN3S/c1-9-10(2)19-14-12(9)13(15)16-11(17-14)8-18-6-4-3-5-7-18/h3-8H2,1-2H3/p+1.
What are the key properties of 4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine?
4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine has a molecular weight of 296.85 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2412396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).