N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine

C12H19N3O4S — CID 43615022

IUPACN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine
SMILESCOc1ncnc(OC)c1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19N3O4S/c1-18-11-10(12(19-2)15-8-14-11)7-13-9-3-5-20(16,17)6-4-9/h8-9,13H,3-7H2,1-2H3
InChIKeyOSZWIJVNFSERRG-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.16
Rot. Bonds5

About N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine (PubChem CID 43615022) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine
PubChem CID43615022
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine
SMILESCOc1ncnc(OC)c1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19N3O4S/c1-18-11-10(12(19-2)15-8-14-11)7-13-9-3-5-20(16,17)6-4-9/h8-9,13H,3-7H2,1-2H3
InChIKeyOSZWIJVNFSERRG-UHFFFAOYSA-N
XLogP0.16
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine (CID 43615022) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine is COc1ncnc(OC)c1CNC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is OSZWIJVNFSERRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-18-11-10(12(19-2)15-8-14-11)7-13-9-3-5-20(16,17)6-4-9/h8-9,13H,3-7H2,1-2H3.
What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine?
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 301.37 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43615022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).