[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone

C17H20N4O3 — CID 91771542

IUPAC[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
SMILESCCO[C@H]1CN(C(=O)c2cnc(-c3cccnc3)nc2C)C[C@@H]1O
InChIInChI=1S/C17H20N4O3/c1-3-24-15-10-21(9-14(15)22)17(23)13-8-19-16(20-11(13)2)12-5-4-6-18-7-12/h4-8,14-15,22H,3,9-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyDXHJOIFWAAVEGY-GJZGRUSLSA-N
MW328.37 g/mol
LogP1.07
Rot. Bonds4

About [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone

[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone (PubChem CID 91771542) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
PubChem CID91771542
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
SMILESCCO[C@H]1CN(C(=O)c2cnc(-c3cccnc3)nc2C)C[C@@H]1O
InChIInChI=1S/C17H20N4O3/c1-3-24-15-10-21(9-14(15)22)17(23)13-8-19-16(20-11(13)2)12-5-4-6-18-7-12/h4-8,14-15,22H,3,9-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyDXHJOIFWAAVEGY-GJZGRUSLSA-N
XLogP1.07
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone (CID 91771542) is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone is CCO[C@H]1CN(C(=O)c2cnc(-c3cccnc3)nc2C)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
The InChIKey is DXHJOIFWAAVEGY-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-24-15-10-21(9-14(15)22)17(23)13-8-19-16(20-11(13)2)12-5-4-6-18-7-12/h4-8,14-15,22H,3,9-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone has a molecular weight of 328.37 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 91771542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).