methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate

C18H21N5O4 — CID 23487728

IUPACmethyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O4/c1-27-18(24)13-9-5-6-10-14(13)22-17-15(23(25)26)16(19-11-20-17)21-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H2,19,20,21,22)
InChIKeyHLQXEFNWBMOAFP-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.66
Rot. Bonds6

About methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate

methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23487728) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23487728
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Namemethyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O4/c1-27-18(24)13-9-5-6-10-14(13)22-17-15(23(25)26)16(19-11-20-17)21-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H2,19,20,21,22)
InChIKeyHLQXEFNWBMOAFP-UHFFFAOYSA-N
XLogP3.66
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
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

4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531987
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783
methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528780
6-N-(2-chlorophenyl)-4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 22532107
methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528840
4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530998
methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528818
methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
CID 23489555
methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811
ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22528874

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 23487728) is methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(NC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is HLQXEFNWBMOAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-27-18(24)13-9-5-6-10-14(13)22-17-15(23(25)26)16(19-11-20-17)21-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H2,19,20,21,22).
What are the key properties of methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 371.40 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23487728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).