2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

C13H18N4OS — CID 82057606

IUPAC2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(N3CCCNCC3)nc2s1
InChIInChI=1S/C13H18N4OS/c1-2-9-8-10-11(18)15-13(16-12(10)19-9)17-6-3-4-14-5-7-17/h8,14H,2-7H2,1H3,(H,15,16,18)
InChIKeyZCTITZLKPYAMHL-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.35
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 82057606) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID82057606
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(N3CCCNCC3)nc2s1
InChIInChI=1S/C13H18N4OS/c1-2-9-8-10-11(18)15-13(16-12(10)19-9)17-6-3-4-14-5-7-17/h8,14H,2-7H2,1H3,(H,15,16,18)
InChIKeyZCTITZLKPYAMHL-UHFFFAOYSA-N
XLogP1.35
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110311818
6-ethyl-2-piperazin-1-yl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 39163638
2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93213420
2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 165482803
2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 93204069
N-butyl-6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-amine
CID 70536745
methyl 6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 18516114
6-ethyl-2-propylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46863185
2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 63556237
6-ethyl-2-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine
CID 6458221
2-methylsulfanyl-4-piperazin-1-yl-6-propylthieno[2,3-d]pyrimidine
CID 24885305
2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146503

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 82057606) is 2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)[nH]c(N3CCCNCC3)nc2s1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZCTITZLKPYAMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-2-9-8-10-11(18)15-13(16-12(10)19-9)17-6-3-4-14-5-7-17/h8,14H,2-7H2,1H3,(H,15,16,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 278.38 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82057606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).