methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate

C16H16ClN5O4 — CID 141261528

IUPACmethyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(c2ccccc2)CCN1c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN5O4/c1-26-15(23)13-10-20(11-5-3-2-4-6-11)7-8-21(13)14-12(22(24)25)9-18-16(17)19-14/h2-6,9,13H,7-8,10H2,1H3/t13-/m1/s1
InChIKeyAYOYSVIEWTTWFK-CYBMUJFWSA-N
MW377.79 g/mol
LogP1.91
Rot. Bonds4

About methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate

methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate (PubChem CID 141261528) has the molecular formula C16H16ClN5O4 and a molecular weight of 377.79 g/mol. Its IUPAC name is methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate
PubChem CID141261528
Molecular FormulaC16H16ClN5O4
Molecular Weight377.79 g/mol
Exact Mass377.09
IUPAC Namemethyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(c2ccccc2)CCN1c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN5O4/c1-26-15(23)13-10-20(11-5-3-2-4-6-11)7-8-21(13)14-12(22(24)25)9-18-16(17)19-14/h2-6,9,13H,7-8,10H2,1H3/t13-/m1/s1
InChIKeyAYOYSVIEWTTWFK-CYBMUJFWSA-N
XLogP1.91
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 7147260
1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride
CID 158790295
2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine
CID 58638538
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 7147259
ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58405616
methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate
CID 58405335
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
CID 114043306
methyl 7-(2-chloro-5-nitropyrimidin-4-yl)-7-azabicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 58405421
methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103473181
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid
CID 171061937

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate (CID 141261528) is methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate is COC(=O)[C@H]1CN(c2ccccc2)CCN1c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate?
The InChIKey is AYOYSVIEWTTWFK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16ClN5O4/c1-26-15(23)13-10-20(11-5-3-2-4-6-11)7-8-21(13)14-12(22(24)25)9-18-16(17)19-14/h2-6,9,13H,7-8,10H2,1H3/t13-/m1/s1.
What are the key properties of methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate?
methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate has a molecular weight of 377.79 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(2-chloro-5-nitropyrimidin-4-yl)-4-phenylpiperazine-2-carboxylate is sourced from PubChem (CID 141261528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).