2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one

C14H12ClN5O4 — CID 136716156

IUPAC2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NN2[C@@H](Cl)C(=O)[C@H]2c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H12ClN5O4/c1-7-5-10(21)17-14(16-7)18-19-11(12(22)13(19)15)8-3-2-4-9(6-8)20(23)24/h2-6,11,13H,1H3,(H2,16,17,18,21)/t11-,13-/m1/s1
InChIKeyHEBFSZRHHAHSIC-DGCLKSJQSA-N
MW349.73 g/mol
LogP1.50
Rot. Bonds4

About 2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one

2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136716156) has the molecular formula C14H12ClN5O4 and a molecular weight of 349.73 g/mol. Its IUPAC name is 2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one
PubChem CID136716156
Molecular FormulaC14H12ClN5O4
Molecular Weight349.73 g/mol
Exact Mass349.06
IUPAC Name2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NN2[C@@H](Cl)C(=O)[C@H]2c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H12ClN5O4/c1-7-5-10(21)17-14(16-7)18-19-11(12(22)13(19)15)8-3-2-4-9(6-8)20(23)24/h2-6,11,13H,1H3,(H2,16,17,18,21)/t11-,13-/m1/s1
InChIKeyHEBFSZRHHAHSIC-DGCLKSJQSA-N
XLogP1.50
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile
CID 136716168
4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
(3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea
CID 136646647
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135870144
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 5173326
(1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one
CID 95363827
[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 136740574
(7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181662

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one (CID 136716156) is 2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(NN2[C@@H](Cl)C(=O)[C@H]2c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is HEBFSZRHHAHSIC-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H12ClN5O4/c1-7-5-10(21)17-14(16-7)18-19-11(12(22)13(19)15)8-3-2-4-9(6-8)20(23)24/h2-6,11,13H,1H3,(H2,16,17,18,21)/t11-,13-/m1/s1.
What are the key properties of 2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one?
2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 349.73 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136716156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).