5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one

C18H28N4O3 — CID 136706830

IUPAC5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCC[C@H]1CN(C(=O)Cc2c(C)nc(C)[nH]c2=O)C[C@@H]1N1CCOCC1
InChIInChI=1S/C18H28N4O3/c1-4-14-10-22(11-16(14)21-5-7-25-8-6-21)17(23)9-15-12(2)19-13(3)20-18(15)24/h14,16H,4-11H2,1-3H3,(H,19,20,24)/t14-,16-/m0/s1
InChIKeyFFJJQNCULMPJJS-HOCLYGCPSA-N
MW348.45 g/mol
LogP0.50
Rot. Bonds4

About 5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136706830) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136706830
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCC[C@H]1CN(C(=O)Cc2c(C)nc(C)[nH]c2=O)C[C@@H]1N1CCOCC1
InChIInChI=1S/C18H28N4O3/c1-4-14-10-22(11-16(14)21-5-7-25-8-6-21)17(23)9-15-12(2)19-13(3)20-18(15)24/h14,16H,4-11H2,1-3H3,(H,19,20,24)/t14-,16-/m0/s1
InChIKeyFFJJQNCULMPJJS-HOCLYGCPSA-N
XLogP0.50
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136706830) is 5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one is CC[C@H]1CN(C(=O)Cc2c(C)nc(C)[nH]c2=O)C[C@@H]1N1CCOCC1.
What is the InChIKey of 5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is FFJJQNCULMPJJS-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-4-14-10-22(11-16(14)21-5-7-25-8-6-21)17(23)9-15-12(2)19-13(3)20-18(15)24/h14,16H,4-11H2,1-3H3,(H,19,20,24)/t14-,16-/m0/s1.
What are the key properties of 5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 348.45 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136706830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).