2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid

C14H16N6O5 — CID 3837489

IUPAC2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
SMILESCCOc1ccc(Nc2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H16N6O5/c1-2-25-9-5-3-8(4-6-9)17-13-11(20(23)24)12(15)18-14(19-13)16-7-10(21)22/h3-6H,2,7H2,1H3,(H,21,22)(H4,15,16,17,18,19)
InChIKeyDMPABXIGAJVJOX-UHFFFAOYSA-N
MW348.32 g/mol
LogP1.61
Rot. Bonds8

About 2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid

2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid (PubChem CID 3837489) has the molecular formula C14H16N6O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
PubChem CID3837489
Molecular FormulaC14H16N6O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Name2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
SMILESCCOc1ccc(Nc2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H16N6O5/c1-2-25-9-5-3-8(4-6-9)17-13-11(20(23)24)12(15)18-14(19-13)16-7-10(21)22/h3-6H,2,7H2,1H3,(H,21,22)(H4,15,16,17,18,19)
InChIKeyDMPABXIGAJVJOX-UHFFFAOYSA-N
XLogP1.61
TPSA165.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

2-[[4-Amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol
CID 3294594
4-N-(2-methoxyphenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
CID 3541811
4-N-(2-methoxyphenyl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3618391
2-N-(4-methoxyphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3633635
2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3786263
6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
CID 3807312
{6-Amino-2-[(2-furylmethyl)amino]-5-nitropyrimidin-4-yl}(4-ethoxyphenyl)amine
CID 3821814
4-N-(2-methoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3937798
2-[[6-Amino-2-(4-methoxyanilino)-5-nitro-4-pyrimidinyl]amino]ethanol
CID 4269045
2-N-(4-ethoxyphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
CID 4322814
N-(3-Dimethylamino-propyl)-N'-(2-methoxy-phenyl)-5-nitro-pyrimidine-2,4,6-triamine
CID 4396771
4-N-(2-methoxyphenyl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine
CID 4528431

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid (CID 3837489) is 2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid is CCOc1ccc(Nc2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid?
The InChIKey is DMPABXIGAJVJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O5/c1-2-25-9-5-3-8(4-6-9)17-13-11(20(23)24)12(15)18-14(19-13)16-7-10(21)22/h3-6H,2,7H2,1H3,(H,21,22)(H4,15,16,17,18,19).
What are the key properties of 2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid?
2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid has a molecular weight of 348.32 g/mol, XLogP of 1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 3837489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).