4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide

C18H20N4O2S — CID 73334470

IUPAC4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C18H20N4O2S/c1-2-7-19-8-12-3-5-13(6-4-12)9-20-16(23)14-10-25-18-15(14)17(24)21-11-22-18/h3-6,10-11,19H,2,7-9H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyPJVMLLVDDLGFHU-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.41
Rot. Bonds7

About 4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide

4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 73334470) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID73334470
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C18H20N4O2S/c1-2-7-19-8-12-3-5-13(6-4-12)9-20-16(23)14-10-25-18-15(14)17(24)21-11-22-18/h3-6,10-11,19H,2,7-9H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyPJVMLLVDDLGFHU-UHFFFAOYSA-N
XLogP2.41
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.41
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 4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide (CID 73334470) is 4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide is CCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1.
What is the InChIKey of 4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is PJVMLLVDDLGFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-2-7-19-8-12-3-5-13(6-4-12)9-20-16(23)14-10-25-18-15(14)17(24)21-11-22-18/h3-6,10-11,19H,2,7-9H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of 4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 73334470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).