2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione

C13H13N5O2S — CID 62208500

IUPAC2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione
SMILESCCNc1nc(Cn2[nH]c(=O)ccc2=O)nc2sccc12
InChIInChI=1S/C13H13N5O2S/c1-2-14-12-8-5-6-21-13(8)16-9(15-12)7-18-11(20)4-3-10(19)17-18/h3-6H,2,7H2,1H3,(H,17,19)(H,14,15,16)
InChIKeyZXXMOFLOAMPXFF-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.02
Rot. Bonds4

About 2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione

2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione (PubChem CID 62208500) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione
PubChem CID62208500
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione
SMILESCCNc1nc(Cn2[nH]c(=O)ccc2=O)nc2sccc12
InChIInChI=1S/C13H13N5O2S/c1-2-14-12-8-5-6-21-13(8)16-9(15-12)7-18-11(20)4-3-10(19)17-18/h3-6H,2,7H2,1H3,(H,17,19)(H,14,15,16)
InChIKeyZXXMOFLOAMPXFF-UHFFFAOYSA-N
XLogP1.02
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione (CID 62208500) is 2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione is CCNc1nc(Cn2[nH]c(=O)ccc2=O)nc2sccc12.
What is the InChIKey of 2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione?
The InChIKey is ZXXMOFLOAMPXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-2-14-12-8-5-6-21-13(8)16-9(15-12)7-18-11(20)4-3-10(19)17-18/h3-6H,2,7H2,1H3,(H,17,19)(H,14,15,16).
What are the key properties of 2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione?
2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione has a molecular weight of 303.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 62208500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).