(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

C16H19N5O2 — CID 135118019

IUPAC(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCCc1ncc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cn1
InChIInChI=1S/C16H19N5O2/c1-2-15-19-6-12(7-20-15)16(23)21-9-11(14(22)10-21)5-13-8-17-3-4-18-13/h3-4,6-8,11,14,22H,2,5,9-10H2,1H3/t11-,14-/m1/s1
InChIKeyAOEOHQHDMDFNLG-BXUZGUMPSA-N
MW313.36 g/mol
LogP0.50
Rot. Bonds4

About (2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 135118019) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID135118019
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCCc1ncc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cn1
InChIInChI=1S/C16H19N5O2/c1-2-15-19-6-12(7-20-15)16(23)21-9-11(14(22)10-21)5-13-8-17-3-4-18-13/h3-4,6-8,11,14,22H,2,5,9-10H2,1H3/t11-,14-/m1/s1
InChIKeyAOEOHQHDMDFNLG-BXUZGUMPSA-N
XLogP0.50
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 135118019) is (2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is CCc1ncc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cn1.
What is the InChIKey of (2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is AOEOHQHDMDFNLG-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-15-19-6-12(7-20-15)16(23)21-9-11(14(22)10-21)5-13-8-17-3-4-18-13/h3-4,6-8,11,14,22H,2,5,9-10H2,1H3/t11-,14-/m1/s1.
What are the key properties of (2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 313.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135118019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).