(Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one

C12H19N3O2 — CID 137034889

IUPAC(Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one
SMILESC/C(O)=C(/C(=O)N1CCCC1)C1=NCCCN1
InChIInChI=1S/C12H19N3O2/c1-9(16)10(11-13-5-4-6-14-11)12(17)15-7-2-3-8-15/h16H,2-8H2,1H3,(H,13,14)/b10-9-
InChIKeyLHUIJMNEOSNHGN-KTKRTIGZSA-N
MW237.30 g/mol
LogP0.83
Rot. Bonds2

About (Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one

(Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one (PubChem CID 137034889) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is (Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one
PubChem CID137034889
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name(Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one
SMILESC/C(O)=C(/C(=O)N1CCCC1)C1=NCCCN1
InChIInChI=1S/C12H19N3O2/c1-9(16)10(11-13-5-4-6-14-11)12(17)15-7-2-3-8-15/h16H,2-8H2,1H3,(H,13,14)/b10-9-
InChIKeyLHUIJMNEOSNHGN-KTKRTIGZSA-N
XLogP0.83
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one?
The IUPAC name of (Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one (CID 137034889) is (Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one?
The canonical SMILES for (Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one is C/C(O)=C(/C(=O)N1CCCC1)C1=NCCCN1.
What is the InChIKey of (Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one?
The InChIKey is LHUIJMNEOSNHGN-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(16)10(11-13-5-4-6-14-11)12(17)15-7-2-3-8-15/h16H,2-8H2,1H3,(H,13,14)/b10-9-.
What are the key properties of (Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one?
(Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one has a molecular weight of 237.30 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-1-pyrrolidin-1-yl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-en-1-one is sourced from PubChem (CID 137034889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).