ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H16N3O5- — CID 163121665

IUPACethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(N([O-])O)c1
InChIInChI=1S/C14H16N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(7-9)17(20)21/h4-7,12,20H,3H2,1-2H3,(H2,15,16,19)/q-1
InChIKeyAQEBRPNTXMFEIO-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.57
Rot. Bonds4

About ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 163121665) has the molecular formula C14H16N3O5- and a molecular weight of 306.30 g/mol. Its IUPAC name is ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID163121665
Molecular FormulaC14H16N3O5-
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Nameethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(N([O-])O)c1
InChIInChI=1S/C14H16N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(7-9)17(20)21/h4-7,12,20H,3H2,1-2H3,(H2,15,16,19)/q-1
InChIKeyAQEBRPNTXMFEIO-UHFFFAOYSA-N
XLogP1.57
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
ethyl 4-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102414677
ethyl 4-(3-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2961093
ethyl (4R)-4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7584002
ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7236725
propyl (4S)-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488793
propyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488798
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526
ethyl 4-(3,5-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11858750
prop-2-enyl (4R)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7182264
ethyl (4S)-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 834816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 163121665) is ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(N([O-])O)c1.
What is the InChIKey of ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AQEBRPNTXMFEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(7-9)17(20)21/h4-7,12,20H,3H2,1-2H3,(H2,15,16,19)/q-1.
What are the key properties of ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 306.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 163121665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).