methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate

C19H20N2O5 — CID 142635685

IUPACmethyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c(C)c1
InChIInChI=1S/C19H20N2O5/c1-10(2)15-16(20-19(25)21-18(15)24)17(23)13-7-5-12(9-11(13)3)6-8-14(22)26-4/h5-10H,1-4H3,(H2,20,21,24,25)/b8-6+
InChIKeyQAMFTLJJTJVJGU-SOFGYWHQSA-N
MW356.38 g/mol
LogP1.91
Rot. Bonds5

About methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate

methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate (PubChem CID 142635685) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate
PubChem CID142635685
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namemethyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c(C)c1
InChIInChI=1S/C19H20N2O5/c1-10(2)15-16(20-19(25)21-18(15)24)17(23)13-7-5-12(9-11(13)3)6-8-14(22)26-4/h5-10H,1-4H3,(H2,20,21,24,25)/b8-6+
InChIKeyQAMFTLJJTJVJGU-SOFGYWHQSA-N
XLogP1.91
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate (CID 142635685) is methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c(C)c1.
What is the InChIKey of methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate?
The InChIKey is QAMFTLJJTJVJGU-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-10(2)15-16(20-19(25)21-18(15)24)17(23)13-7-5-12(9-11(13)3)6-8-14(22)26-4/h5-10H,1-4H3,(H2,20,21,24,25)/b8-6+.
What are the key properties of methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate?
methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate has a molecular weight of 356.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-3-methylphenyl]prop-2-enoate is sourced from PubChem (CID 142635685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).