methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate

C15H14ClIN4O4 — CID 58405318

IUPACmethyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate
SMILESCCC(C(=O)OC)N(c1ccc(I)cc1)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClIN4O4/c1-3-11(14(22)25-2)20(10-6-4-9(17)5-7-10)13-12(21(23)24)8-18-15(16)19-13/h4-8,11H,3H2,1-2H3
InChIKeyCALNCUKAVQOPPF-UHFFFAOYSA-N
MW476.66 g/mol
LogP3.73
Rot. Bonds6

About methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate

methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate (PubChem CID 58405318) has the molecular formula C15H14ClIN4O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate
PubChem CID58405318
Molecular FormulaC15H14ClIN4O4
Molecular Weight476.66 g/mol
Exact Mass475.97
IUPAC Namemethyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate
SMILESCCC(C(=O)OC)N(c1ccc(I)cc1)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClIN4O4/c1-3-11(14(22)25-2)20(10-6-4-9(17)5-7-10)13-12(21(23)24)8-18-15(16)19-13/h4-8,11H,3H2,1-2H3
InChIKeyCALNCUKAVQOPPF-UHFFFAOYSA-N
XLogP3.73
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid
CID 141302821
2-chloro-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
CID 40517396
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate
CID 87555928
2-chloro-4-methoxy-5-nitropyrimidine
CID 3801616
dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate
CID 121352108
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate
CID 87556169
2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate
CID 159220517
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate
CID 167462930
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate
CID 70598985
(7R)-2-chloro-7-ethyl-8-propan-2-yl-5,7-dihydropteridin-6-one;ethyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate
CID 158495167
tert-butyl N-[(2-chloro-5-nitropyrimidin-4-yl)-(1-methoxy-4-oxobutan-2-yl)amino]carbamate
CID 87223383

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate?
The IUPAC name of methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate (CID 58405318) is methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate.
What is the SMILES notation for methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate?
The canonical SMILES for methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate is CCC(C(=O)OC)N(c1ccc(I)cc1)c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate?
The InChIKey is CALNCUKAVQOPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClIN4O4/c1-3-11(14(22)25-2)20(10-6-4-9(17)5-7-10)13-12(21(23)24)8-18-15(16)19-13/h4-8,11H,3H2,1-2H3.
What are the key properties of methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate?
methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate has a molecular weight of 476.66 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(2-chloro-5-nitropyrimidin-4-yl)-4-iodoanilino)butanoate is sourced from PubChem (CID 58405318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).