methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate

C11H13N3O4 — CID 135445347

IUPACmethyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C(/C)O)c1ccnc(NC(C)=O)n1
InChIInChI=1S/C11H13N3O4/c1-6(15)9(10(17)18-3)8-4-5-12-11(14-8)13-7(2)16/h4-5,15H,1-3H3,(H,12,13,14,16)/b9-6-
InChIKeyAFGCVVRELKGNKO-TWGQIWQCSA-N
MW251.24 g/mol
LogP0.90
Rot. Bonds3

About methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate

methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate (PubChem CID 135445347) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate
PubChem CID135445347
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Namemethyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C(/C)O)c1ccnc(NC(C)=O)n1
InChIInChI=1S/C11H13N3O4/c1-6(15)9(10(17)18-3)8-4-5-12-11(14-8)13-7(2)16/h4-5,15H,1-3H3,(H,12,13,14,16)/b9-6-
InChIKeyAFGCVVRELKGNKO-TWGQIWQCSA-N
XLogP0.90
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313556
tert-butyl N-(4-acetylpyrimidin-2-yl)carbamate
CID 11075458
2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553189
2-(2,2-dimethylhydrazinyl)pyrimidine-4-carboxylic acid
CID 107554298
N-(4-acetamidophenyl)-2-(cyclopentylamino)pyrimidine-4-carboxamide
CID 109297982
2-(4-acetamidoanilino)-N-benzylpyrimidine-4-carboxamide
CID 109303858
methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate
CID 135818399
N-(4,6-diacetamido-1,3,5-triazin-2-yl)acetamide
CID 21856
N-(4-acetamidophenyl)-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298724
2-(4-acetamidoanilino)-N-cyclopropylpyrimidine-4-carboxamide
CID 109295859
2-(4-acetamidoanilino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109315753
N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide
CID 107546643

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate?
The IUPAC name of methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate (CID 135445347) is methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate is COC(=O)/C(=C(/C)O)c1ccnc(NC(C)=O)n1.
What is the InChIKey of methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate?
The InChIKey is AFGCVVRELKGNKO-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-6(15)9(10(17)18-3)8-4-5-12-11(14-8)13-7(2)16/h4-5,15H,1-3H3,(H,12,13,14,16)/b9-6-.
What are the key properties of methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate?
methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate has a molecular weight of 251.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(2-acetamidopyrimidin-4-yl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 135445347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).