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

C11H16N4OS — CID 155816850

IUPAC2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(NCCCN)[nH]c(=O)c2c1C
InChIInChI=1S/C11H16N4OS/c1-6-7(2)17-10-8(6)9(16)14-11(15-10)13-5-3-4-12/h3-5,12H2,1-2H3,(H2,13,14,15,16)
InChIKeyBRBWSMIIMFSAEP-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.36
Rot. Bonds4

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

2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 155816850) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID155816850
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(NCCCN)[nH]c(=O)c2c1C
InChIInChI=1S/C11H16N4OS/c1-6-7(2)17-10-8(6)9(16)14-11(15-10)13-5-3-4-12/h3-5,12H2,1-2H3,(H2,13,14,15,16)
InChIKeyBRBWSMIIMFSAEP-UHFFFAOYSA-N
XLogP1.36
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 155816850) is 2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(NCCCN)[nH]c(=O)c2c1C.
What is the InChIKey of 2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BRBWSMIIMFSAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-6-7(2)17-10-8(6)9(16)14-11(15-10)13-5-3-4-12/h3-5,12H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 252.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155816850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).