N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine

C12H18N4O2S — CID 112884026

IUPACN-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2ccnc(N3CCCC3)n2)C1
InChIInChI=1S/C12H18N4O2S/c17-19(18)8-4-10(9-19)14-11-3-5-13-12(15-11)16-6-1-2-7-16/h3,5,10H,1-2,4,6-9H2,(H,13,14,15)
InChIKeyCZYXAAUTKATXQV-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.68
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine

N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 112884026) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID112884026
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2ccnc(N3CCCC3)n2)C1
InChIInChI=1S/C12H18N4O2S/c17-19(18)8-4-10(9-19)14-11-3-5-13-12(15-11)16-6-1-2-7-16/h3,5,10H,1-2,4,6-9H2,(H,13,14,15)
InChIKeyCZYXAAUTKATXQV-UHFFFAOYSA-N
XLogP0.68
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cycloheptyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112884682
N-cycloheptyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884053
2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine
CID 112895858
2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine
CID 112937542
4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80839228
2-N-[(3S)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333491
2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333489
2-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109303004
1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine
CID 55025310
ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 112884037
4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886873
N-(1,1-dioxothiolan-3-yl)-2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-amine
CID 112921706

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine (CID 112884026) is N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine is O=S1(=O)CCC(Nc2ccnc(N3CCCC3)n2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is CZYXAAUTKATXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c17-19(18)8-4-10(9-19)14-11-3-5-13-12(15-11)16-6-1-2-7-16/h3,5,10H,1-2,4,6-9H2,(H,13,14,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 282.37 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 112884026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).