2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C12H13N5OS — CID 136836633

IUPAC2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1nn(C)cc1NCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C12H13N5OS/c1-7-9(6-17(2)16-7)13-5-10-14-8-3-4-19-11(8)12(18)15-10/h3-4,6,13H,5H2,1-2H3,(H,14,15,18)
InChIKeyZHBMMCRWVQJZOG-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.64
Rot. Bonds3

About 2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136836633) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136836633
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1nn(C)cc1NCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C12H13N5OS/c1-7-9(6-17(2)16-7)13-5-10-14-8-3-4-19-11(8)12(18)15-10/h3-4,6,13H,5H2,1-2H3,(H,14,15,18)
InChIKeyZHBMMCRWVQJZOG-UHFFFAOYSA-N
XLogP1.64
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136836633) is 2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1nn(C)cc1NCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZHBMMCRWVQJZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-7-9(6-17(2)16-7)13-5-10-14-8-3-4-19-11(8)12(18)15-10/h3-4,6,13H,5H2,1-2H3,(H,14,15,18).
What are the key properties of 2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 275.34 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136836633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).