4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine

C12H17N4S+ — CID 7999823

IUPAC4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine
SMILESC[NH+]1CCCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C12H16N4S/c1-15-4-2-5-16(7-6-15)11-10-3-8-17-12(10)14-9-13-11/h3,8-9H,2,4-7H2,1H3/p+1
InChIKeyGMZJCSNOQWCVGY-UHFFFAOYSA-O
MW249.36 g/mol
LogP0.42
Rot. Bonds1

About 4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine

4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine (PubChem CID 7999823) has the molecular formula C12H17N4S+ and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine
PubChem CID7999823
Molecular FormulaC12H17N4S+
Molecular Weight249.36 g/mol
Exact Mass249.12
IUPAC Name4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine
SMILESC[NH+]1CCCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C12H16N4S/c1-15-4-2-5-16(7-6-15)11-10-3-8-17-12(10)14-9-13-11/h3,8-9H,2,4-7H2,1H3/p+1
InChIKeyGMZJCSNOQWCVGY-UHFFFAOYSA-O
XLogP0.42
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine (CID 7999823) is 4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine is C[NH+]1CCCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine?
The InChIKey is GMZJCSNOQWCVGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N4S/c1-15-4-2-5-16(7-6-15)11-10-3-8-17-12(10)14-9-13-11/h3,8-9H,2,4-7H2,1H3/p+1.
What are the key properties of 4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine?
4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine has a molecular weight of 249.36 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazepan-4-ium-1-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 7999823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).