2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide

C14H17N3O5 — CID 163170061

IUPAC2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1[NH+]([O-])O
InChIInChI=1S/C14H17N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-6-4-5-7-10(9)17(20)21/h4-7,12,17,20H,3H2,1-2H3,(H2,15,16,19)/t12-/m0/s1
InChIKeyUZMWIFRNOAVPFZ-LBPRGKRZSA-N
MW307.31 g/mol
LogP0.28
Rot. Bonds4

About 2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide

2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163170061) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide
PubChem CID163170061
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1[NH+]([O-])O
InChIInChI=1S/C14H17N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-6-4-5-7-10(9)17(20)21/h4-7,12,17,20H,3H2,1-2H3,(H2,15,16,19)/t12-/m0/s1
InChIKeyUZMWIFRNOAVPFZ-LBPRGKRZSA-N
XLogP0.28
TPSA115.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
CID 163170059
propyl (4S)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053037
ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
ethyl 6-methyl-2-oxo-4-(2-prop-2-enylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 15361019
ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52951641
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
ethyl (4R)-6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6976335
benzyl (4R)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160941
pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3090697
ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4293970
ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7720762
butyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452009

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide (CID 163170061) is 2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide is CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1[NH+]([O-])O.
What is the InChIKey of 2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is UZMWIFRNOAVPFZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-6-4-5-7-10(9)17(20)21/h4-7,12,17,20H,3H2,1-2H3,(H2,15,16,19)/t12-/m0/s1.
What are the key properties of 2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide?
2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 307.31 g/mol, XLogP of 0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163170061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).