N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide

C12H14N4O3 — CID 11311550

IUPACN-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OCC)nc(NC(=O)C=C)n1
InChIInChI=1S/C12H14N4O3/c1-4-9(17)13-8-7-11(19-6-3)16-12(14-8)15-10(18)5-2/h4-5,7H,1-2,6H2,3H3,(H2,13,14,15,16,17,18)
InChIKeyLCWCVGYESIMHNH-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.12
Rot. Bonds6

About N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide

N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide (PubChem CID 11311550) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide
PubChem CID11311550
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OCC)nc(NC(=O)C=C)n1
InChIInChI=1S/C12H14N4O3/c1-4-9(17)13-8-7-11(19-6-3)16-12(14-8)15-10(18)5-2/h4-5,7H,1-2,6H2,3H3,(H2,13,14,15,16,17,18)
InChIKeyLCWCVGYESIMHNH-UHFFFAOYSA-N
XLogP1.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide?
The IUPAC name of N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide (CID 11311550) is N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide is C=CC(=O)Nc1cc(OCC)nc(NC(=O)C=C)n1.
What is the InChIKey of N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide?
The InChIKey is LCWCVGYESIMHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-4-9(17)13-8-7-11(19-6-3)16-12(14-8)15-10(18)5-2/h4-5,7H,1-2,6H2,3H3,(H2,13,14,15,16,17,18).
What are the key properties of N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide?
N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide has a molecular weight of 262.27 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethoxy-2-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-enamide is sourced from PubChem (CID 11311550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).