ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate

C16H21N3O4 — CID 126763891

IUPACethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C/c1cnc(N(C)C2CCOCC2)nc1
InChIInChI=1S/C16H21N3O4/c1-3-23-15(21)14(20)5-4-12-10-17-16(18-11-12)19(2)13-6-8-22-9-7-13/h4-5,10-11,13H,3,6-9H2,1-2H3/b5-4+
InChIKeyJCLZFKFPPRGPFA-SNAWJCMRSA-N
MW319.36 g/mol
LogP1.24
Rot. Bonds6

About ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate

ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate (PubChem CID 126763891) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate
PubChem CID126763891
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nameethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C/c1cnc(N(C)C2CCOCC2)nc1
InChIInChI=1S/C16H21N3O4/c1-3-23-15(21)14(20)5-4-12-10-17-16(18-11-12)19(2)13-6-8-22-9-7-13/h4-5,10-11,13H,3,6-9H2,1-2H3/b5-4+
InChIKeyJCLZFKFPPRGPFA-SNAWJCMRSA-N
XLogP1.24
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate?
The IUPAC name of ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate (CID 126763891) is ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate?
The canonical SMILES for ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C/c1cnc(N(C)C2CCOCC2)nc1.
What is the InChIKey of ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate?
The InChIKey is JCLZFKFPPRGPFA-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-3-23-15(21)14(20)5-4-12-10-17-16(18-11-12)19(2)13-6-8-22-9-7-13/h4-5,10-11,13H,3,6-9H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate?
ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate has a molecular weight of 319.36 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate is sourced from PubChem (CID 126763891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).