ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H16BrN5O3 — CID 51351227

IUPACethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cnn(-c2ccc(Br)cc2)n1
InChIInChI=1S/C16H16BrN5O3/c1-3-25-15(23)13-9(2)19-16(24)20-14(13)12-8-18-22(21-12)11-6-4-10(17)5-7-11/h4-8,14H,3H2,1-2H3,(H2,19,20,24)
InChIKeyARAZEFMBKJHRDC-UHFFFAOYSA-N
MW406.24 g/mol
LogP2.22
Rot. Bonds4

About ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51351227) has the molecular formula C16H16BrN5O3 and a molecular weight of 406.24 g/mol. Its IUPAC name is ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51351227
Molecular FormulaC16H16BrN5O3
Molecular Weight406.24 g/mol
Exact Mass405.04
IUPAC Nameethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cnn(-c2ccc(Br)cc2)n1
InChIInChI=1S/C16H16BrN5O3/c1-3-25-15(23)13-9(2)19-16(24)20-14(13)12-8-18-22(21-12)11-6-4-10(17)5-7-11/h4-8,14H,3H2,1-2H3,(H2,19,20,24)
InChIKeyARAZEFMBKJHRDC-UHFFFAOYSA-N
XLogP2.22
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51351365
1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid
CID 95384599
ethyl (4R)-6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6976335
[4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 51349386
ethyl (4R)-4-(5-bromo-2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1242136
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068410
pentyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7308296
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 725662
ethyl 4-(1H-imidazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 143534682
cyclohexylmethyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068633
ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51351227) is ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cnn(-c2ccc(Br)cc2)n1.
What is the InChIKey of ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ARAZEFMBKJHRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O3/c1-3-25-15(23)13-9(2)19-16(24)20-14(13)12-8-18-22(21-12)11-6-4-10(17)5-7-11/h4-8,14H,3H2,1-2H3,(H2,19,20,24).
What are the key properties of ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 406.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51351227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).