1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione

C12H19N3O2S — CID 80585416

IUPAC1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione
SMILESCn1c(CNCC2CCCS2)cc(=O)n(C)c1=O
InChIInChI=1S/C12H19N3O2S/c1-14-9(6-11(16)15(2)12(14)17)7-13-8-10-4-3-5-18-10/h6,10,13H,3-5,7-8H2,1-2H3
InChIKeySNGZSZFPHJCGIK-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.07
Rot. Bonds4

About 1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione (PubChem CID 80585416) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione
PubChem CID80585416
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione
SMILESCn1c(CNCC2CCCS2)cc(=O)n(C)c1=O
InChIInChI=1S/C12H19N3O2S/c1-14-9(6-11(16)15(2)12(14)17)7-13-8-10-4-3-5-18-10/h6,10,13H,3-5,7-8H2,1-2H3
InChIKeySNGZSZFPHJCGIK-UHFFFAOYSA-N
XLogP0.07
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione (CID 80585416) is 1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione is Cn1c(CNCC2CCCS2)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione?
The InChIKey is SNGZSZFPHJCGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-14-9(6-11(16)15(2)12(14)17)7-13-8-10-4-3-5-18-10/h6,10,13H,3-5,7-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione has a molecular weight of 269.37 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 80585416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).