2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol

C16H21N5O3 — CID 23493128

IUPAC2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol
SMILESCCN(CCO)c1ncnc(NC(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O3/c1-3-20(9-10-22)16-14(21(23)24)15(17-11-18-16)19-12(2)13-7-5-4-6-8-13/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,17,18,19)
InChIKeyUNCNRUJTJBKCCT-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.38
Rot. Bonds8

About 2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol

2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol (PubChem CID 23493128) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol
PubChem CID23493128
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol
SMILESCCN(CCO)c1ncnc(NC(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O3/c1-3-20(9-10-22)16-14(21(23)24)15(17-11-18-16)19-12(2)13-7-5-4-6-8-13/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,17,18,19)
InChIKeyUNCNRUJTJBKCCT-UHFFFAOYSA-N
XLogP2.38
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23488900
2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol
CID 23484167
2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23492925
2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493241
2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
CID 23481948
N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
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
N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23493125
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488754
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
N-ethyl-6-hydrazinyl-5-nitro-N-propylpyrimidin-4-amine
CID 80943828

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol (CID 23493128) is 2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol is CCN(CCO)c1ncnc(NC(C)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol?
The InChIKey is UNCNRUJTJBKCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-3-20(9-10-22)16-14(21(23)24)15(17-11-18-16)19-12(2)13-7-5-4-6-8-13/h4-8,11-12,22H,3,9-10H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol?
2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol has a molecular weight of 331.38 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 23493128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).