ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate

C17H20N4O4 — CID 143894164

IUPACethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(/C=C(\C(C)=O)c2c(C)nc(N)[nH]c2=O)c1C
InChIInChI=1S/C17H20N4O4/c1-5-25-16(24)12-7-19-13(8(12)2)6-11(10(4)22)14-9(3)20-17(18)21-15(14)23/h6-7,19H,5H2,1-4H3,(H3,18,20,21,23)/b11-6+
InChIKeyQVXLQEYXVAWUNO-IZZDOVSWSA-N
MW344.37 g/mol
LogP1.60
Rot. Bonds5

About ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 143894164) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID143894164
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nameethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(/C=C(\C(C)=O)c2c(C)nc(N)[nH]c2=O)c1C
InChIInChI=1S/C17H20N4O4/c1-5-25-16(24)12-7-19-13(8(12)2)6-11(10(4)22)14-9(3)20-17(18)21-15(14)23/h6-7,19H,5H2,1-4H3,(H3,18,20,21,23)/b11-6+
InChIKeyQVXLQEYXVAWUNO-IZZDOVSWSA-N
XLogP1.60
TPSA130.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 143894164) is ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(/C=C(\C(C)=O)c2c(C)nc(N)[nH]c2=O)c1C.
What is the InChIKey of ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is QVXLQEYXVAWUNO-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-5-25-16(24)12-7-19-13(8(12)2)6-11(10(4)22)14-9(3)20-17(18)21-15(14)23/h6-7,19H,5H2,1-4H3,(H3,18,20,21,23)/b11-6+.
What are the key properties of ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)-3-oxobut-1-enyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 143894164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).