N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide

C13H20N4O2S — CID 91775629

IUPACN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCCN1C[C@H](NC(=O)c2cnc(SC)nc2)[C@@H](OC)C1
InChIInChI=1S/C13H20N4O2S/c1-4-17-7-10(11(8-17)19-2)16-12(18)9-5-14-13(20-3)15-6-9/h5-6,10-11H,4,7-8H2,1-3H3,(H,16,18)/t10-,11-/m0/s1
InChIKeyKYLNWINAOFFQFO-QWRGUYRKSA-N
MW296.40 g/mol
LogP0.65
Rot. Bonds5

About N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide

N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 91775629) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID91775629
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC NameN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCCN1C[C@H](NC(=O)c2cnc(SC)nc2)[C@@H](OC)C1
InChIInChI=1S/C13H20N4O2S/c1-4-17-7-10(11(8-17)19-2)16-12(18)9-5-14-13(20-3)15-6-9/h5-6,10-11H,4,7-8H2,1-3H3,(H,16,18)/t10-,11-/m0/s1
InChIKeyKYLNWINAOFFQFO-QWRGUYRKSA-N
XLogP0.65
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide (CID 91775629) is N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide is CCN1C[C@H](NC(=O)c2cnc(SC)nc2)[C@@H](OC)C1.
What is the InChIKey of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is KYLNWINAOFFQFO-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-4-17-7-10(11(8-17)19-2)16-12(18)9-5-14-13(20-3)15-6-9/h5-6,10-11H,4,7-8H2,1-3H3,(H,16,18)/t10-,11-/m0/s1.
What are the key properties of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide?
N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 91775629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).