5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C19H23N3O2S — CID 4254273

IUPAC5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)OCCCNCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C19H23N3O2S/c1-13(2)24-10-6-9-20-11-16-21-18(23)17-15(12-25-19(17)22-16)14-7-4-3-5-8-14/h3-5,7-8,12-13,20H,6,9-11H2,1-2H3,(H,21,22,23)
InChIKeyDETSPDDTDUKUIV-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.56
Rot. Bonds8

About 5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4254273) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4254273
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)OCCCNCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C19H23N3O2S/c1-13(2)24-10-6-9-20-11-16-21-18(23)17-15(12-25-19(17)22-16)14-7-4-3-5-8-14/h3-5,7-8,12-13,20H,6,9-11H2,1-2H3,(H,21,22,23)
InChIKeyDETSPDDTDUKUIV-UHFFFAOYSA-N
XLogP3.56
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.56
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 5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 4254273) is 5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)OCCCNCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DETSPDDTDUKUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13(2)24-10-6-9-20-11-16-21-18(23)17-15(12-25-19(17)22-16)14-7-4-3-5-8-14/h3-5,7-8,12-13,20H,6,9-11H2,1-2H3,(H,21,22,23).
What are the key properties of 5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 357.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4254273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).