tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate

C14H20ClN5O6 — CID 87223383

IUPACtert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate
SMILESCOCC(CC=O)N(NC(=O)OC(C)(C)C)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN5O6/c1-14(2,3)26-13(22)18-19(9(5-6-21)8-25-4)11-10(20(23)24)7-16-12(15)17-11/h6-7,9H,5,8H2,1-4H3,(H,18,22)
InChIKeyURRAPDPOOSTSLV-UHFFFAOYSA-N
MW389.80 g/mol
LogP1.89
Rot. Bonds8

About tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate

tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate (PubChem CID 87223383) has the molecular formula C14H20ClN5O6 and a molecular weight of 389.80 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate
PubChem CID87223383
Molecular FormulaC14H20ClN5O6
Molecular Weight389.80 g/mol
Exact Mass389.11
IUPAC Nametert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate
SMILESCOCC(CC=O)N(NC(=O)OC(C)(C)C)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN5O6/c1-14(2,3)26-13(22)18-19(9(5-6-21)8-25-4)11-10(20(23)24)7-16-12(15)17-11/h6-7,9H,5,8H2,1-4H3,(H,18,22)
InChIKeyURRAPDPOOSTSLV-UHFFFAOYSA-N
XLogP1.89
TPSA136.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 169193384
tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate
CID 174674574
tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate
CID 86731217
tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915218
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate
CID 58405318
tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate
CID 118996751
2-chloro-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
CID 40517396
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
2-[(2-chloro-5-nitropyrimidin-4-yl)-cyclobutylamino]-2-methylbutanoic acid
CID 175275372

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate (CID 87223383) is tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate is COCC(CC=O)N(NC(=O)OC(C)(C)C)c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate?
The InChIKey is URRAPDPOOSTSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O6/c1-14(2,3)26-13(22)18-19(9(5-6-21)8-25-4)11-10(20(23)24)7-16-12(15)17-11/h6-7,9H,5,8H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate?
tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate has a molecular weight of 389.80 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate is sourced from PubChem (CID 87223383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).