methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate

C8H8N2O3 — CID 169478646

IUPACmethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cnc[nH]c1=O
InChIInChI=1S/C8H8N2O3/c1-13-7(11)3-2-6-4-9-5-10-8(6)12/h2-5H,1H3,(H,9,10,12)
InChIKeyYAZQQTQOAPWPCF-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.04
Rot. Bonds2

About methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate

methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate (PubChem CID 169478646) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
PubChem CID169478646
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Namemethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cnc[nH]c1=O
InChIInChI=1S/C8H8N2O3/c1-13-7(11)3-2-6-4-9-5-10-8(6)12/h2-5H,1H3,(H,9,10,12)
InChIKeyYAZQQTQOAPWPCF-UHFFFAOYSA-N
XLogP-0.04
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(6-oxo-1,6-dihydropyrimidin-5-yl)prop-2-enoic acid
CID 14148579
(Z)-3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
CID 133619941
methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate
CID 169479438
ethyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate
CID 169480814
methyl 5-ethenyl-6-oxo-1H-pyridine-3-carboxylate
CID 102291875
methyl 2-(5-ethylidene-6-oxo-1H-pyrimidin-4-ylidene)propanoate
CID 136658234
4,5-bis[(Z)-prop-1-enyl]-1H-pyrimidin-6-one;methyl acetate
CID 144368856
methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate
CID 59951819
methyl (E)-3-[2-(methylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 84818373
3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
CID 131845485
methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 132820991
methyl 3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169478672

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate (CID 169478646) is methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate is COC(=O)C=Cc1cnc[nH]c1=O.
What is the InChIKey of methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate?
The InChIKey is YAZQQTQOAPWPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-13-7(11)3-2-6-4-9-5-10-8(6)12/h2-5H,1H3,(H,9,10,12).
What are the key properties of methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate?
methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate has a molecular weight of 180.16 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 169478646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).