N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine

C12H19N3O2S — CID 164635216

IUPACN-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine
SMILESCc1cnc(NC[C@H]2CCCCS2(=O)=O)nc1C
InChIInChI=1S/C12H19N3O2S/c1-9-7-13-12(15-10(9)2)14-8-11-5-3-4-6-18(11,16)17/h7,11H,3-6,8H2,1-2H3,(H,13,14,15)/t11-/m1/s1
InChIKeyPKAUPXWLDZUCSJ-LLVKDONJSA-N
MW269.37 g/mol
LogP1.47
Rot. Bonds3

About N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine

N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine (PubChem CID 164635216) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine
PubChem CID164635216
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine
SMILESCc1cnc(NC[C@H]2CCCCS2(=O)=O)nc1C
InChIInChI=1S/C12H19N3O2S/c1-9-7-13-12(15-10(9)2)14-8-11-5-3-4-6-18(11,16)17/h7,11H,3-6,8H2,1-2H3,(H,13,14,15)/t11-/m1/s1
InChIKeyPKAUPXWLDZUCSJ-LLVKDONJSA-N
XLogP1.47
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine?
The IUPAC name of N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine (CID 164635216) is N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine is Cc1cnc(NC[C@H]2CCCCS2(=O)=O)nc1C.
What is the InChIKey of N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine?
The InChIKey is PKAUPXWLDZUCSJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9-7-13-12(15-10(9)2)14-8-11-5-3-4-6-18(11,16)17/h7,11H,3-6,8H2,1-2H3,(H,13,14,15)/t11-/m1/s1.
What are the key properties of N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine?
N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine has a molecular weight of 269.37 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine is sourced from PubChem (CID 164635216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).