(Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide

C13H21N3O — CID 121330209

IUPAC(Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide
SMILESCCCCNC(=O)C/C=C\N1CN=CC=C1C
InChIInChI=1S/C13H21N3O/c1-3-4-8-15-13(17)6-5-10-16-11-14-9-7-12(16)2/h5,7,9-10H,3-4,6,8,11H2,1-2H3,(H,15,17)/b10-5-
InChIKeyOIDDMDXNJZVSSC-YHYXMXQVSA-N
MW235.33 g/mol
LogP2.05
Rot. Bonds6

About (Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide

(Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide (PubChem CID 121330209) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide
PubChem CID121330209
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide
SMILESCCCCNC(=O)C/C=C\N1CN=CC=C1C
InChIInChI=1S/C13H21N3O/c1-3-4-8-15-13(17)6-5-10-16-11-14-9-7-12(16)2/h5,7,9-10H,3-4,6,8,11H2,1-2H3,(H,15,17)/b10-5-
InChIKeyOIDDMDXNJZVSSC-YHYXMXQVSA-N
XLogP2.05
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide?
The IUPAC name of (Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide (CID 121330209) is (Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide.
What is the SMILES notation for (Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide?
The canonical SMILES for (Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide is CCCCNC(=O)C/C=C\N1CN=CC=C1C.
What is the InChIKey of (Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide?
The InChIKey is OIDDMDXNJZVSSC-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-4-8-15-13(17)6-5-10-16-11-14-9-7-12(16)2/h5,7,9-10H,3-4,6,8,11H2,1-2H3,(H,15,17)/b10-5-.
What are the key properties of (Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide?
(Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide has a molecular weight of 235.33 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-4-(6-methyl-2H-pyrimidin-1-yl)but-3-enamide is sourced from PubChem (CID 121330209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).