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

C13H16N6O3 — CID 3426487

IUPAC2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESNc1nc(NCc2ccccc2)nc(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O3/c14-11-10(19(21)22)12(15-6-7-20)18-13(17-11)16-8-9-4-2-1-3-5-9/h1-5,20H,6-8H2,(H4,14,15,16,17,18)
InChIKeyXOMAQQHDZULQBS-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.98
Rot. Bonds7

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

2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 3426487) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID3426487
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESNc1nc(NCc2ccccc2)nc(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O3/c14-11-10(19(21)22)12(15-6-7-20)18-13(17-11)16-8-9-4-2-1-3-5-9/h1-5,20H,6-8H2,(H4,14,15,16,17,18)
InChIKeyXOMAQQHDZULQBS-UHFFFAOYSA-N
XLogP0.98
TPSA139.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.98
H-Bond Donors ≤ 54
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

Rescovitine
CID 46881287
2-[[6-Amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3301535
2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3362367
4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3437523
2-[[6-Amino-2-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3607003
2-[[6-Amino-2-(3-methylanilino)-5-nitro-4-pyrimidinyl]amino]ethanol
CID 3709524
2-[[6-Amino-5-nitro-2-(phenethylamino)pyrimidin-4-yl]amino]ethanol
CID 3785358
2-[[6-Amino-2-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]ethanol
CID 3788979
N~4~-benzyl-5-nitro-N~2~-(2-phenylethyl)pyrimidine-2,4,6-triamine
CID 3812374
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813865
{4-Amino-5-nitro-6-[benzylamino]pyrimidin-2-yl}methylphenylamine
CID 3839729

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol (CID 3426487) is 2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol is Nc1nc(NCc2ccccc2)nc(NCCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is XOMAQQHDZULQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c14-11-10(19(21)22)12(15-6-7-20)18-13(17-11)16-8-9-4-2-1-3-5-9/h1-5,20H,6-8H2,(H4,14,15,16,17,18).
What are the key properties of 2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 304.31 g/mol, XLogP of 0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 3426487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).