4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine

C13H18N4S — CID 18526382

IUPAC4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCCNCC3)c2c1C
InChIInChI=1S/C13H18N4S/c1-9-10(2)18-13-11(9)12(15-8-16-13)17-6-3-4-14-5-7-17/h8,14H,3-7H2,1-2H3
InChIKeyVZHCLKZEVRYHSG-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.11
Rot. Bonds1

About 4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine

4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 18526382) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID18526382
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCCNCC3)c2c1C
InChIInChI=1S/C13H18N4S/c1-9-10(2)18-13-11(9)12(15-8-16-13)17-6-3-4-14-5-7-17/h8,14H,3-7H2,1-2H3
InChIKeyVZHCLKZEVRYHSG-UHFFFAOYSA-N
XLogP2.11
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine (CID 18526382) is 4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2ncnc(N3CCCNCC3)c2c1C.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is VZHCLKZEVRYHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9-10(2)18-13-11(9)12(15-8-16-13)17-6-3-4-14-5-7-17/h8,14H,3-7H2,1-2H3.
What are the key properties of 4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 262.38 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 18526382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).