(Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide

C12H21N3O2 — CID 137034911

IUPAC(Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide
SMILESCCN(CC)C(=O)/C(C1=NCCCN1)=C(/C)O
InChIInChI=1S/C12H21N3O2/c1-4-15(5-2)12(17)10(9(3)16)11-13-7-6-8-14-11/h16H,4-8H2,1-3H3,(H,13,14)/b10-9-
InChIKeyIYFWMOJXNQLAON-KTKRTIGZSA-N
MW239.32 g/mol
LogP1.08
Rot. Bonds4

About (Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide

(Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide (PubChem CID 137034911) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is (Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide.

Molecular Properties

Compound Name(Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide
PubChem CID137034911
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name(Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide
SMILESCCN(CC)C(=O)/C(C1=NCCCN1)=C(/C)O
InChIInChI=1S/C12H21N3O2/c1-4-15(5-2)12(17)10(9(3)16)11-13-7-6-8-14-11/h16H,4-8H2,1-3H3,(H,13,14)/b10-9-
InChIKeyIYFWMOJXNQLAON-KTKRTIGZSA-N
XLogP1.08
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.08
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)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide?
The IUPAC name of (Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide (CID 137034911) is (Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide.
What is the SMILES notation for (Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide?
The canonical SMILES for (Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide is CCN(CC)C(=O)/C(C1=NCCCN1)=C(/C)O.
What is the InChIKey of (Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide?
The InChIKey is IYFWMOJXNQLAON-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-15(5-2)12(17)10(9(3)16)11-13-7-6-8-14-11/h16H,4-8H2,1-3H3,(H,13,14)/b10-9-.
What are the key properties of (Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide?
(Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide has a molecular weight of 239.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N-diethyl-3-hydroxy-2-(1,4,5,6-tetrahydropyrimidin-2-yl)but-2-enamide is sourced from PubChem (CID 137034911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).