1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione

C13H21N3O2S — CID 80595852

IUPAC1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione
SMILESCn1cc(CNCC2CCCCS2)c(=O)n(C)c1=O
InChIInChI=1S/C13H21N3O2S/c1-15-9-10(12(17)16(2)13(15)18)7-14-8-11-5-3-4-6-19-11/h9,11,14H,3-8H2,1-2H3
InChIKeyLMWYGWDFHZUBSI-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.46
Rot. Bonds4

About 1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione

1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione (PubChem CID 80595852) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione
PubChem CID80595852
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione
SMILESCn1cc(CNCC2CCCCS2)c(=O)n(C)c1=O
InChIInChI=1S/C13H21N3O2S/c1-15-9-10(12(17)16(2)13(15)18)7-14-8-11-5-3-4-6-19-11/h9,11,14H,3-8H2,1-2H3
InChIKeyLMWYGWDFHZUBSI-UHFFFAOYSA-N
XLogP0.46
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione (CID 80595852) is 1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione is Cn1cc(CNCC2CCCCS2)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione?
The InChIKey is LMWYGWDFHZUBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15-9-10(12(17)16(2)13(15)18)7-14-8-11-5-3-4-6-19-11/h9,11,14H,3-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione?
1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione has a molecular weight of 283.40 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(thian-2-ylmethylamino)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 80595852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).