2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol

C14H24N6O4 — CID 3573667

IUPAC2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol
SMILESNc1nc(NCCOCCO)nc(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H24N6O4/c15-12-11(20(22)23)13(19-6-3-1-2-4-7-19)18-14(17-12)16-5-9-24-10-8-21/h21H,1-10H2,(H3,15,16,17,18)
InChIKeyXCOFLNKGTLFVNF-UHFFFAOYSA-N
MW340.38 g/mol
LogP0.77
Rot. Bonds8

About 2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol

2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol (PubChem CID 3573667) has the molecular formula C14H24N6O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol
PubChem CID3573667
Molecular FormulaC14H24N6O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC Name2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol
SMILESNc1nc(NCCOCCO)nc(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H24N6O4/c15-12-11(20(22)23)13(19-6-3-1-2-4-7-19)18-14(17-12)16-5-9-24-10-8-21/h21H,1-10H2,(H3,15,16,17,18)
InChIKeyXCOFLNKGTLFVNF-UHFFFAOYSA-N
XLogP0.77
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[6-Amino-2-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3435197
2-[2-[[4-Amino-6-(cyclohexylamino)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol
CID 3728131
6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine
CID 3830679
6-(Azepan-1-yl)-N~2~-methyl-5-nitropyrimidine-2,4-diamine
CID 3884387
6-(azepan-1-yl)-N~2~-(butan-2-yl)-5-nitropyrimidine-2,4-diamine
CID 4425531
2-[2-[[4-Amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol
CID 4919047
2-(6-Amino-2-dimethylamino-5-nitro-pyrimidin-4-ylamino)-ethanol
CID 3576822
2-[[6-Amino-2-[3-(dimethylamino)propylamino]-5-nitro-4-pyrimidinyl]amino]ethanol
CID 4268417
2-(6-Amino-2-diethylamino-5-nitro-pyrimidin-4-ylamino)-ethanol
CID 3632941
2-[[4-Amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethanol
CID 3693773
6-(azepan-1-yl)-N~2~-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine
CID 3980475
2-[[6-Amino-2-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3380812

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol (CID 3573667) is 2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol is Nc1nc(NCCOCCO)nc(N2CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol?
The InChIKey is XCOFLNKGTLFVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O4/c15-12-11(20(22)23)13(19-6-3-1-2-4-7-19)18-14(17-12)16-5-9-24-10-8-21/h21H,1-10H2,(H3,15,16,17,18).
What are the key properties of 2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol?
2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol has a molecular weight of 340.38 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-amino-6-(azepan-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 3573667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).