N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide

C12H17N3O3 — CID 170489028

IUPACN-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide
SMILESCOc1ncc(C=CCCNC(C)=O)c(OC)n1
InChIInChI=1S/C12H17N3O3/c1-9(16)13-7-5-4-6-10-8-14-12(18-3)15-11(10)17-2/h4,6,8H,5,7H2,1-3H3,(H,13,16)
InChIKeyTZGNUJZYXQQOFD-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.03
Rot. Bonds6

About N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide

N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide (PubChem CID 170489028) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide
PubChem CID170489028
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide
SMILESCOc1ncc(C=CCCNC(C)=O)c(OC)n1
InChIInChI=1S/C12H17N3O3/c1-9(16)13-7-5-4-6-10-8-14-12(18-3)15-11(10)17-2/h4,6,8H,5,7H2,1-3H3,(H,13,16)
InChIKeyTZGNUJZYXQQOFD-UHFFFAOYSA-N
XLogP1.03
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide (CID 170489028) is N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide is COc1ncc(C=CCCNC(C)=O)c(OC)n1.
What is the InChIKey of N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide?
The InChIKey is TZGNUJZYXQQOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9(16)13-7-5-4-6-10-8-14-12(18-3)15-11(10)17-2/h4,6,8H,5,7H2,1-3H3,(H,13,16).
What are the key properties of N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide?
N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide has a molecular weight of 251.29 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethoxypyrimidin-5-yl)but-3-enyl]acetamide is sourced from PubChem (CID 170489028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).