2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol

C20H20F2N6O4 — CID 119039875

IUPAC2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
SMILESNc1nc(NCC(O)c2ccc(F)cc2)c([N+](=O)[O-])c(NCC(O)c2ccc(F)cc2)n1
InChIInChI=1S/C20H20F2N6O4/c21-13-5-1-11(2-6-13)15(29)9-24-18-17(28(31)32)19(27-20(23)26-18)25-10-16(30)12-3-7-14(22)8-4-12/h1-8,15-16,29-30H,9-10H2,(H4,23,24,25,26,27)
InChIKeyIOLRYADHDAHFIO-UHFFFAOYSA-N
MW446.41 g/mol
LogP2.54
Rot. Bonds9

About 2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol

2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol (PubChem CID 119039875) has the molecular formula C20H20F2N6O4 and a molecular weight of 446.41 g/mol. Its IUPAC name is 2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
PubChem CID119039875
Molecular FormulaC20H20F2N6O4
Molecular Weight446.41 g/mol
Exact Mass446.15
IUPAC Name2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
SMILESNc1nc(NCC(O)c2ccc(F)cc2)c([N+](=O)[O-])c(NCC(O)c2ccc(F)cc2)n1
InChIInChI=1S/C20H20F2N6O4/c21-13-5-1-11(2-6-13)15(29)9-24-18-17(28(31)32)19(27-20(23)26-18)25-10-16(30)12-3-7-14(22)8-4-12/h1-8,15-16,29-30H,9-10H2,(H4,23,24,25,26,27)
InChIKeyIOLRYADHDAHFIO-UHFFFAOYSA-N
XLogP2.54
TPSA159.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol with MolForge

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Related Compounds

(1R)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol
CID 36790111
1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol
CID 133393423
(1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol
CID 9280965
2-(4-fluoroanilino)-1-(4-fluorophenyl)ethanol
CID 60719916
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide
CID 78866877
2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol
CID 115344898
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
CID 60567668
1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436636
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 114045293
2-(3-fluoro-5-methylanilino)-1-(4-nitrophenyl)ethanol
CID 115345045
4-[1-hydroxy-2-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 11608792

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol (CID 119039875) is 2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol is Nc1nc(NCC(O)c2ccc(F)cc2)c([N+](=O)[O-])c(NCC(O)c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol?
The InChIKey is IOLRYADHDAHFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O4/c21-13-5-1-11(2-6-13)15(29)9-24-18-17(28(31)32)19(27-20(23)26-18)25-10-16(30)12-3-7-14(22)8-4-12/h1-8,15-16,29-30H,9-10H2,(H4,23,24,25,26,27).
What are the key properties of 2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol?
2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol has a molecular weight of 446.41 g/mol, XLogP of 2.54, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-nitropyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 119039875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).