methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate

C9H7F3N2O3 — CID 169479438

IUPACmethyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H7F3N2O3/c1-17-6(15)3-2-5-7(9(10,11)12)13-4-14-8(5)16/h2-4H,1H3,(H,13,14,16)
InChIKeyMSTFSAFRKAKXCM-UHFFFAOYSA-N
MW248.16 g/mol
LogP0.97
Rot. Bonds2

About methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate

methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate (PubChem CID 169479438) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate
PubChem CID169479438
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Namemethyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H7F3N2O3/c1-17-6(15)3-2-5-7(9(10,11)12)13-4-14-8(5)16/h2-4H,1H3,(H,13,14,16)
InChIKeyMSTFSAFRKAKXCM-UHFFFAOYSA-N
XLogP0.97
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 50.97
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

3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoic acid
CID 169460823
ethyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate
CID 169480814
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide
CID 169482312
methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
CID 170501498
ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
CID 170796748
methyl 2-(5-ethylidene-6-oxo-1H-pyrimidin-4-ylidene)propanoate
CID 136658234
methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169478646
methyl 3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169478762
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate (CID 169479438) is methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate is COC(=O)C=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate?
The InChIKey is MSTFSAFRKAKXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c1-17-6(15)3-2-5-7(9(10,11)12)13-4-14-8(5)16/h2-4H,1H3,(H,13,14,16).
What are the key properties of methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate?
methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate has a molecular weight of 248.16 g/mol, XLogP of 0.97, 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-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 169479438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).