2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol

C13H16N6O4 — CID 3294594

IUPAC2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol
SMILESCOc1ccccc1Nc1nc(NCCO)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O4/c1-23-9-5-3-2-4-8(9)16-12-10(19(21)22)11(14)17-13(18-12)15-6-7-20/h2-5,20H,6-7H2,1H3,(H4,14,15,16,17,18)
InChIKeyFWHDLLWTESTDBL-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.12
Rot. Bonds7

About 2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol

2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol (PubChem CID 3294594) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol
PubChem CID3294594
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol
SMILESCOc1ccccc1Nc1nc(NCCO)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O4/c1-23-9-5-3-2-4-8(9)16-12-10(19(21)22)11(14)17-13(18-12)15-6-7-20/h2-5,20H,6-7H2,1H3,(H4,14,15,16,17,18)
InChIKeyFWHDLLWTESTDBL-UHFFFAOYSA-N
XLogP1.12
TPSA148.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.12
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-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3336201
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
N4-(2,5-dimethoxyphenyl)-N2-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3824882
N-{4-amino-6-[(4-ethoxyphenyl)amino]-5-nitropyrimidin-2-yl}glycine
CID 3837489
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol (CID 3294594) is 2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol is COc1ccccc1Nc1nc(NCCO)nc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol?
The InChIKey is FWHDLLWTESTDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4/c1-23-9-5-3-2-4-8(9)16-12-10(19(21)22)11(14)17-13(18-12)15-6-7-20/h2-5,20H,6-7H2,1H3,(H4,14,15,16,17,18).
What are the key properties of 2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol?
2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol has a molecular weight of 320.31 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 3294594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).