(E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide

C14H17N5O2 — CID 135551484

IUPAC(E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[nH]1
InChIInChI=1S/C14H17N5O2/c1-5-6-12(20)16-11-7-8(2)18-19(11)14-15-10(4)9(3)13(21)17-14/h5-7H,1-4H3,(H,16,20)(H,15,17,21)/b6-5+
InChIKeyFFIQEDMCWBGMPO-AATRIKPKSA-N
MW287.32 g/mol
LogP1.40
Rot. Bonds3

About (E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide

(E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide (PubChem CID 135551484) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is (E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide
PubChem CID135551484
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name(E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[nH]1
InChIInChI=1S/C14H17N5O2/c1-5-6-12(20)16-11-7-8(2)18-19(11)14-15-10(4)9(3)13(21)17-14/h5-7H,1-4H3,(H,16,20)(H,15,17,21)/b6-5+
InChIKeyFFIQEDMCWBGMPO-AATRIKPKSA-N
XLogP1.40
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.40
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 (E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide?
The IUPAC name of (E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide (CID 135551484) is (E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide?
The canonical SMILES for (E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide is C/C=C/C(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[nH]1.
What is the InChIKey of (E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide?
The InChIKey is FFIQEDMCWBGMPO-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-5-6-12(20)16-11-7-8(2)18-19(11)14-15-10(4)9(3)13(21)17-14/h5-7H,1-4H3,(H,16,20)(H,15,17,21)/b6-5+.
What are the key properties of (E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide?
(E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide has a molecular weight of 287.32 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]but-2-enamide is sourced from PubChem (CID 135551484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).