4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine

C13H21N3O3S — CID 164632473

IUPAC4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine
SMILESCCc1cc(C)nc(NC[C@]2(OC)CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H21N3O3S/c1-4-11-7-10(2)15-12(16-11)14-8-13(19-3)5-6-20(17,18)9-13/h7H,4-6,8-9H2,1-3H3,(H,14,15,16)/t13-/m1/s1
InChIKeyISXXSFMDFSMKEW-CYBMUJFWSA-N
MW299.40 g/mol
LogP0.96
Rot. Bonds5

About 4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine

4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine (PubChem CID 164632473) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine
PubChem CID164632473
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine
SMILESCCc1cc(C)nc(NC[C@]2(OC)CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H21N3O3S/c1-4-11-7-10(2)15-12(16-11)14-8-13(19-3)5-6-20(17,18)9-13/h7H,4-6,8-9H2,1-3H3,(H,14,15,16)/t13-/m1/s1
InChIKeyISXXSFMDFSMKEW-CYBMUJFWSA-N
XLogP0.96
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine (CID 164632473) is 4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine is CCc1cc(C)nc(NC[C@]2(OC)CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine?
The InChIKey is ISXXSFMDFSMKEW-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-11-7-10(2)15-12(16-11)14-8-13(19-3)5-6-20(17,18)9-13/h7H,4-6,8-9H2,1-3H3,(H,14,15,16)/t13-/m1/s1.
What are the key properties of 4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine?
4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine has a molecular weight of 299.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[(3R)-3-methoxy-1,1-dioxothiolan-3-yl]methyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 164632473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).