2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol

C20H19FN4O3 — CID 60567641

IUPAC2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol
SMILESCCc1cc(NCC(O)c2ccccc2F)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H19FN4O3/c1-2-14-11-19(22-12-18(26)16-5-3-4-6-17(16)21)24-20(23-14)13-7-9-15(10-8-13)25(27)28/h3-11,18,26H,2,12H2,1H3,(H,22,23,24)
InChIKeyIBRWLGRBIPGSCU-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.90
Rot. Bonds7

About 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol

2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol (PubChem CID 60567641) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol
PubChem CID60567641
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol
SMILESCCc1cc(NCC(O)c2ccccc2F)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H19FN4O3/c1-2-14-11-19(22-12-18(26)16-5-3-4-6-17(16)21)24-20(23-14)13-7-9-15(10-8-13)25(27)28/h3-11,18,26H,2,12H2,1H3,(H,22,23,24)
InChIKeyIBRWLGRBIPGSCU-UHFFFAOYSA-N
XLogP3.90
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
CID 60567668
6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 51120770
N-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 122049460
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
CID 133278074
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 71861501
6-ethyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133459088
6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133326094
6-ethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192344
(2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 100670022
1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol
CID 133274792
N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133386171

Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol?
The IUPAC name of 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol (CID 60567641) is 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol.
What is the SMILES notation for 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol?
The canonical SMILES for 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol is CCc1cc(NCC(O)c2ccccc2F)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol?
The InChIKey is IBRWLGRBIPGSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-2-14-11-19(22-12-18(26)16-5-3-4-6-17(16)21)24-20(23-14)13-7-9-15(10-8-13)25(27)28/h3-11,18,26H,2,12H2,1H3,(H,22,23,24).
What are the key properties of 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol?
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol has a molecular weight of 382.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol is sourced from PubChem (CID 60567641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).