(5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone

C16H26N4O3S2 — CID 10620201

IUPAC(5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1nc(OC)nc(OC)c1N
InChIInChI=1S/C16H26N4O3S2/c1-5-24-15(25-6-2)10-8-7-9-20(10)14(21)12-11(17)13(22-3)19-16(18-12)23-4/h10,15H,5-9,17H2,1-4H3/t10-/m0/s1
InChIKeyCZTQURGUTYTSSP-JTQLQIEISA-N
MW386.54 g/mol
LogP2.51
Rot. Bonds8

About (5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone

(5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 10620201) has the molecular formula C16H26N4O3S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID10620201
Molecular FormulaC16H26N4O3S2
Molecular Weight386.54 g/mol
Exact Mass386.14
IUPAC Name(5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1nc(OC)nc(OC)c1N
InChIInChI=1S/C16H26N4O3S2/c1-5-24-15(25-6-2)10-8-7-9-20(10)14(21)12-11(17)13(22-3)19-16(18-12)23-4/h10,15H,5-9,17H2,1-4H3/t10-/m0/s1
InChIKeyCZTQURGUTYTSSP-JTQLQIEISA-N
XLogP2.51
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone (CID 10620201) is (5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone is CCSC(SCC)[C@@H]1CCCN1C(=O)c1nc(OC)nc(OC)c1N.
What is the InChIKey of (5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is CZTQURGUTYTSSP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H26N4O3S2/c1-5-24-15(25-6-2)10-8-7-9-20(10)14(21)12-11(17)13(22-3)19-16(18-12)23-4/h10,15H,5-9,17H2,1-4H3/t10-/m0/s1.
What are the key properties of (5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone?
(5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 386.54 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 10620201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).