3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol

C14H17N5O4 — CID 56761858

IUPAC3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol
SMILESCCN(CC(O)c1cccc(O)c1)c1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C14H17N5O4/c1-2-18(8-12(21)9-4-3-5-10(20)6-9)14-16-7-11(19(22)23)13(15)17-14/h3-7,12,20-21H,2,8H2,1H3,(H2,15,16,17)
InChIKeyOTTOJHQCFAMZLF-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.23
Rot. Bonds6

About 3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol

3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol (PubChem CID 56761858) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol.

Molecular Properties

Compound Name3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol
PubChem CID56761858
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol
SMILESCCN(CC(O)c1cccc(O)c1)c1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C14H17N5O4/c1-2-18(8-12(21)9-4-3-5-10(20)6-9)14-16-7-11(19(22)23)13(15)17-14/h3-7,12,20-21H,2,8H2,1H3,(H2,15,16,17)
InChIKeyOTTOJHQCFAMZLF-UHFFFAOYSA-N
XLogP1.23
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.23
H-Bond Donors ≤ 53
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

2-(dimethylamino)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
CID 72839360
3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol
CID 131629270
2-N-methyl-5-nitro-2-N-propylpyrimidine-2,4-diamine
CID 71945245
2-[ethyl-(5-methyl-3-nitro-2-pyridinyl)amino]-1-(4-methylphenyl)ethanol
CID 133356857
[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylcarbamic acid
CID 67420413
N,2-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 77088649
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2900200
[1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate
CID 146488963
3-(2-amino-1-hydroxyethyl)phenol;hydrogen sulfite
CID 25267770
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
1-(N-ethyl-2-nitroanilino)propan-2-ol
CID 139729863
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol?
The IUPAC name of 3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol (CID 56761858) is 3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol.
What is the SMILES notation for 3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol?
The canonical SMILES for 3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol is CCN(CC(O)c1cccc(O)c1)c1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol?
The InChIKey is OTTOJHQCFAMZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-2-18(8-12(21)9-4-3-5-10(20)6-9)14-16-7-11(19(22)23)13(15)17-14/h3-7,12,20-21H,2,8H2,1H3,(H2,15,16,17).
What are the key properties of 3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol?
3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol has a molecular weight of 319.32 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-amino-5-nitropyrimidin-2-yl)-ethylamino]-1-hydroxyethyl]phenol is sourced from PubChem (CID 56761858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).