methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate

C12H9ClN4O4 — CID 57474557

IUPACmethyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cl)nc(Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN4O4/c1-21-11(18)8-9(17(19)20)10(16-12(13)15-8)14-7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15,16)
InChIKeyILZBBVAZIONTFV-UHFFFAOYSA-N
MW308.68 g/mol
LogP2.57
Rot. Bonds4

About methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate

methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate (PubChem CID 57474557) has the molecular formula C12H9ClN4O4 and a molecular weight of 308.68 g/mol. Its IUPAC name is methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate
PubChem CID57474557
Molecular FormulaC12H9ClN4O4
Molecular Weight308.68 g/mol
Exact Mass308.03
IUPAC Namemethyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cl)nc(Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN4O4/c1-21-11(18)8-9(17(19)20)10(16-12(13)15-8)14-7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15,16)
InChIKeyILZBBVAZIONTFV-UHFFFAOYSA-N
XLogP2.57
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 3-amino-5-anilino-6-chloropyrazine-2-carboxylate
CID 95561624
methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate
CID 166798314
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676
methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23964279
2-N-(3-chlorophenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3756712
1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone
CID 3387351
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine
CID 3133244
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648
ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate
CID 171069091
methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23732508

Frequently Asked Questions

What is the IUPAC name of methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate?
The IUPAC name of methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate (CID 57474557) is methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate is COC(=O)c1nc(Cl)nc(Nc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate?
The InChIKey is ILZBBVAZIONTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O4/c1-21-11(18)8-9(17(19)20)10(16-12(13)15-8)14-7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15,16).
What are the key properties of methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate?
methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate has a molecular weight of 308.68 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-anilino-2-chloro-5-nitropyrimidine-4-carboxylate is sourced from PubChem (CID 57474557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).