N-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide

C13H18N4O3 — CID 172888762

IUPACN-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide
SMILESC=CC(=O)NC1CC(Nc2cc(OC)nc(OC)n2)C1
InChIInChI=1S/C13H18N4O3/c1-4-11(18)15-9-5-8(6-9)14-10-7-12(19-2)17-13(16-10)20-3/h4,7-9H,1,5-6H2,2-3H3,(H,15,18)(H,14,16,17)
InChIKeyFQJKODWPIKBDIB-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.74
Rot. Bonds6

About N-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide

N-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide (PubChem CID 172888762) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide
PubChem CID172888762
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC NameN-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide
SMILESC=CC(=O)NC1CC(Nc2cc(OC)nc(OC)n2)C1
InChIInChI=1S/C13H18N4O3/c1-4-11(18)15-9-5-8(6-9)14-10-7-12(19-2)17-13(16-10)20-3/h4,7-9H,1,5-6H2,2-3H3,(H,15,18)(H,14,16,17)
InChIKeyFQJKODWPIKBDIB-UHFFFAOYSA-N
XLogP0.74
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide?
The IUPAC name of N-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide (CID 172888762) is N-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide?
The canonical SMILES for N-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide is C=CC(=O)NC1CC(Nc2cc(OC)nc(OC)n2)C1.
What is the InChIKey of N-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide?
The InChIKey is FQJKODWPIKBDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-4-11(18)15-9-5-8(6-9)14-10-7-12(19-2)17-13(16-10)20-3/h4,7-9H,1,5-6H2,2-3H3,(H,15,18)(H,14,16,17).
What are the key properties of N-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide?
N-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide has a molecular weight of 278.31 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,6-dimethoxypyrimidin-4-yl)amino]cyclobutyl]prop-2-enamide is sourced from PubChem (CID 172888762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).