N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide

C13H18N4O2S — CID 135968758

IUPACN-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
SMILESCNCCCC(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C13H18N4O2S/c1-14-6-3-4-11(18)17(2)8-10-15-9-5-7-20-12(9)13(19)16-10/h5,7,14H,3-4,6,8H2,1-2H3,(H,15,16,19)
InChIKeyWSZGYBVURNJDOU-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.94
Rot. Bonds6

About N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide

N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide (PubChem CID 135968758) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide.

Molecular Properties

Compound NameN-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
PubChem CID135968758
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
SMILESCNCCCC(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C13H18N4O2S/c1-14-6-3-4-11(18)17(2)8-10-15-9-5-7-20-12(9)13(19)16-10/h5,7,14H,3-4,6,8H2,1-2H3,(H,15,16,19)
InChIKeyWSZGYBVURNJDOU-UHFFFAOYSA-N
XLogP0.94
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.94
H-Bond Donors ≤ 52
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 N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide?
The IUPAC name of N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide (CID 135968758) is N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide.
What is the SMILES notation for N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide?
The canonical SMILES for N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide is CNCCCC(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide?
The InChIKey is WSZGYBVURNJDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-14-6-3-4-11(18)17(2)8-10-15-9-5-7-20-12(9)13(19)16-10/h5,7,14H,3-4,6,8H2,1-2H3,(H,15,16,19).
What are the key properties of N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide?
N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide has a molecular weight of 294.38 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide is sourced from PubChem (CID 135968758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).