1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione

C13H17N3O2S — CID 55021421

IUPAC1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione
SMILESCc1ccc(CNCc2cc(=O)n(C)c(=O)n2C)s1
InChIInChI=1S/C13H17N3O2S/c1-9-4-5-11(19-9)8-14-7-10-6-12(17)16(3)13(18)15(10)2/h4-6,14H,7-8H2,1-3H3
InChIKeyRVNFYIVASQSAND-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.74
Rot. Bonds4

About 1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione (PubChem CID 55021421) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione
PubChem CID55021421
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione
SMILESCc1ccc(CNCc2cc(=O)n(C)c(=O)n2C)s1
InChIInChI=1S/C13H17N3O2S/c1-9-4-5-11(19-9)8-14-7-10-6-12(17)16(3)13(18)15(10)2/h4-6,14H,7-8H2,1-3H3
InChIKeyRVNFYIVASQSAND-UHFFFAOYSA-N
XLogP0.74
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.74
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-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione (CID 55021421) is 1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione is Cc1ccc(CNCc2cc(=O)n(C)c(=O)n2C)s1.
What is the InChIKey of 1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione?
The InChIKey is RVNFYIVASQSAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9-4-5-11(19-9)8-14-7-10-6-12(17)16(3)13(18)15(10)2/h4-6,14H,7-8H2,1-3H3.
What are the key properties of 1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione has a molecular weight of 279.37 g/mol, XLogP of 0.74, 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-[[(5-methylthiophen-2-yl)methylamino]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55021421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).