2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol

C13H16N6O3 — CID 23481948

IUPAC2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
SMILESCCN(CCO)c1ncnc(Nc2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O3/c1-2-18(7-8-20)13-11(19(21)22)12(15-9-16-13)17-10-3-5-14-6-4-10/h3-6,9,20H,2,7-8H2,1H3,(H,14,15,16,17)
InChIKeyHPVRDSWNDOYDQB-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.34
Rot. Bonds7

About 2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol

2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol (PubChem CID 23481948) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
PubChem CID23481948
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
SMILESCCN(CCO)c1ncnc(Nc2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O3/c1-2-18(7-8-20)13-11(19(21)22)12(15-9-16-13)17-10-3-5-14-6-4-10/h3-6,9,20H,2,7-8H2,1H3,(H,14,15,16,17)
InChIKeyHPVRDSWNDOYDQB-UHFFFAOYSA-N
XLogP1.34
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.34
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

N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23493125
2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol
CID 23493223
2-[[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493137
2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol
CID 23484167
2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493241
methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488741
2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol
CID 23493128
2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23479639
2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23492925
6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482056
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol (CID 23481948) is 2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol is CCN(CCO)c1ncnc(Nc2ccncc2)c1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol?
The InChIKey is HPVRDSWNDOYDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-2-18(7-8-20)13-11(19(21)22)12(15-9-16-13)17-10-3-5-14-6-4-10/h3-6,9,20H,2,7-8H2,1H3,(H,14,15,16,17).
What are the key properties of 2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol?
2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol has a molecular weight of 304.31 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 23481948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).