1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione

C13H17N3O4S — CID 59448351

IUPAC1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione
SMILESCOC(CCn1cc(-c2nc(C)cs2)c(=O)[nH]c1=O)OC
InChIInChI=1S/C13H17N3O4S/c1-8-7-21-12(14-8)9-6-16(13(18)15-11(9)17)5-4-10(19-2)20-3/h6-7,10H,4-5H2,1-3H3,(H,15,17,18)
InChIKeyBXFMSXNNRUCVFI-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.98
Rot. Bonds6

About 1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione

1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione (PubChem CID 59448351) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione
PubChem CID59448351
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione
SMILESCOC(CCn1cc(-c2nc(C)cs2)c(=O)[nH]c1=O)OC
InChIInChI=1S/C13H17N3O4S/c1-8-7-21-12(14-8)9-6-16(13(18)15-11(9)17)5-4-10(19-2)20-3/h6-7,10H,4-5H2,1-3H3,(H,15,17,18)
InChIKeyBXFMSXNNRUCVFI-UHFFFAOYSA-N
XLogP0.98
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione (CID 59448351) is 1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione is COC(CCn1cc(-c2nc(C)cs2)c(=O)[nH]c1=O)OC.
What is the InChIKey of 1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione?
The InChIKey is BXFMSXNNRUCVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8-7-21-12(14-8)9-6-16(13(18)15-11(9)17)5-4-10(19-2)20-3/h6-7,10H,4-5H2,1-3H3,(H,15,17,18).
What are the key properties of 1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione?
1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione has a molecular weight of 311.36 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethoxypropyl)-5-(4-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 59448351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).