ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H17BrN2O3S — CID 19656374

IUPACethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(CC)s1
InChIInChI=1S/C14H17BrN2O3S/c1-4-9-8(15)6-10(21-9)12-11(13(18)20-5-2)7(3)16-14(19)17-12/h6,12H,4-5H2,1-3H3,(H2,16,17,19)
InChIKeyZVPVHAXEFLDWOJ-UHFFFAOYSA-N
MW373.27 g/mol
LogP3.26
Rot. Bonds4

About ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 19656374) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID19656374
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Nameethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(CC)s1
InChIInChI=1S/C14H17BrN2O3S/c1-4-9-8(15)6-10(21-9)12-11(13(18)20-5-2)7(3)16-14(19)17-12/h6,12H,4-5H2,1-3H3,(H2,16,17,19)
InChIKeyZVPVHAXEFLDWOJ-UHFFFAOYSA-N
XLogP3.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 19656376
ethyl 4-(3,5-dibromo-4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847514
ethyl (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099442
2-methoxyethyl 4-(4-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17472002
ethyl 4-[4-bromo-5-[[2-bromo-5-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 176514709
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068410
ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810959
ethyl (4S)-6-methyl-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1202613
ethyl (4S)-6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1016448
ethyl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847674
ethyl (4R)-6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1016450
ethyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2961020

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 19656374) is ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(CC)s1.
What is the InChIKey of ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZVPVHAXEFLDWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c1-4-9-8(15)6-10(21-9)12-11(13(18)20-5-2)7(3)16-14(19)17-12/h6,12H,4-5H2,1-3H3,(H2,16,17,19).
What are the key properties of ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 373.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 19656374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).