methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate

C9H10N2O3 — CID 170500342

IUPACmethyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1cnc[nH]c1=O
InChIInChI=1S/C9H10N2O3/c1-14-8(12)4-2-3-7-5-10-6-11-9(7)13/h2-3,5-6H,4H2,1H3,(H,10,11,13)
InChIKeyQCGGJNSOGKJHBO-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.35
Rot. Bonds3

About methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate

methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate (PubChem CID 170500342) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate
PubChem CID170500342
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Namemethyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1cnc[nH]c1=O
InChIInChI=1S/C9H10N2O3/c1-14-8(12)4-2-3-7-5-10-6-11-9(7)13/h2-3,5-6H,4H2,1H3,(H,10,11,13)
InChIKeyQCGGJNSOGKJHBO-UHFFFAOYSA-N
XLogP0.35
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
CID 170501498
4,5-bis[(Z)-prop-1-enyl]-1H-pyrimidin-6-one;methyl acetate
CID 144368856
5-[(E)-prop-1-enyl]-1H-pyrimidin-6-one
CID 176389183
5-(3-aminoprop-1-enyl)-1H-pyrimidin-6-one
CID 169463105
N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]acetamide
CID 169464888
tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate
CID 169466945
5-[3-(methylamino)prop-1-enyl]-1H-pyrimidin-6-one
CID 169473083
methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169478646
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007
5-(4-hydroxybut-1-enyl)-1H-pyrimidin-6-one
CID 170476017
4-(6-oxo-1H-pyrimidin-5-yl)but-3-enal
CID 170481329
4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
CID 170483047

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate?
The IUPAC name of methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate (CID 170500342) is methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate?
The canonical SMILES for methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate is COC(=O)CC=Cc1cnc[nH]c1=O.
What is the InChIKey of methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate?
The InChIKey is QCGGJNSOGKJHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-14-8(12)4-2-3-7-5-10-6-11-9(7)13/h2-3,5-6H,4H2,1H3,(H,10,11,13).
What are the key properties of methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate?
methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate has a molecular weight of 194.19 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate is sourced from PubChem (CID 170500342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).