2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C14H20N4OS — CID 43156208

IUPAC2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCCNCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C14H20N4OS/c1-9-10(2)20-14-12(9)13(19)16-11(17-14)8-18-6-3-4-15-5-7-18/h15H,3-8H2,1-2H3,(H,16,17,19)
InChIKeyOFIGRRPNHPOGDL-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.40
Rot. Bonds2

About 2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43156208) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43156208
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCCNCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C14H20N4OS/c1-9-10(2)20-14-12(9)13(19)16-11(17-14)8-18-6-3-4-15-5-7-18/h15H,3-8H2,1-2H3,(H,16,17,19)
InChIKeyOFIGRRPNHPOGDL-UHFFFAOYSA-N
XLogP1.40
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 65447500
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 119400818
5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 154879749
5,6-dimethyl-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2368549
5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 9116225
2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 133407722
2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023267
2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 30145042
5,6-dimethyl-2-[[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 75493246
2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 9116227
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 43156208) is 2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN3CCCNCC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OFIGRRPNHPOGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-9-10(2)20-14-12(9)13(19)16-11(17-14)8-18-6-3-4-15-5-7-18/h15H,3-8H2,1-2H3,(H,16,17,19).
What are the key properties of 2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 292.41 g/mol, XLogP of 1.40, 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-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43156208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).