[6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid

C14H14ClN5O4 — CID 57375744

IUPAC[6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C14H14ClN5O4/c1-2-19(14(21)22)11-7-10(12(20(23)24)13(16)18-11)17-9-5-3-8(15)4-6-9/h3-7H,2H2,1H3,(H,21,22)(H3,16,17,18)
InChIKeyCRMRYSDJALQHFT-UHFFFAOYSA-N
MW351.75 g/mol
LogP3.47
Rot. Bonds5

About [6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid

[6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid (PubChem CID 57375744) has the molecular formula C14H14ClN5O4 and a molecular weight of 351.75 g/mol. Its IUPAC name is [6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid
PubChem CID57375744
Molecular FormulaC14H14ClN5O4
Molecular Weight351.75 g/mol
Exact Mass351.07
IUPAC Name[6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C14H14ClN5O4/c1-2-19(14(21)22)11-7-10(12(20(23)24)13(16)18-11)17-9-5-3-8(15)4-6-9/h3-7H,2H2,1H3,(H,21,22)(H3,16,17,18)
InChIKeyCRMRYSDJALQHFT-UHFFFAOYSA-N
XLogP3.47
TPSA134.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate
CID 57352309
2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3292310
5-N-(4-chlorophenyl)-7-N-ethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 6615217
ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23485905
2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7523759
3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7480450
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 3784004
6-N-(4-chlorophenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482683
2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3429791
N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
CID 125493917
2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
CID 3320391

Frequently Asked Questions

What is the IUPAC name of [6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid?
The IUPAC name of [6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid (CID 57375744) is [6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid.
What is the SMILES notation for [6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid?
The canonical SMILES for [6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid is CCN(C(=O)O)c1cc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of [6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid?
The InChIKey is CRMRYSDJALQHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O4/c1-2-19(14(21)22)11-7-10(12(20(23)24)13(16)18-11)17-9-5-3-8(15)4-6-9/h3-7H,2H2,1H3,(H,21,22)(H3,16,17,18).
What are the key properties of [6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid?
[6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid has a molecular weight of 351.75 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid is sourced from PubChem (CID 57375744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).