(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol

C18H22FN3O6 — CID 141342130

IUPAC(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol
SMILESCOc1cc(OC)nc(C(O)c2cc(F)cc(COC(C)(C)C)c2[N+](=O)[O-])n1
InChIInChI=1S/C18H22FN3O6/c1-18(2,3)28-9-10-6-11(19)7-12(15(10)22(24)25)16(23)17-20-13(26-4)8-14(21-17)27-5/h6-8,16,23H,9H2,1-5H3
InChIKeyMTEAQRCPAWVOPB-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.94
Rot. Bonds7

About (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol

(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol (PubChem CID 141342130) has the molecular formula C18H22FN3O6 and a molecular weight of 395.39 g/mol. Its IUPAC name is (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol.

Molecular Properties

Compound Name(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol
PubChem CID141342130
Molecular FormulaC18H22FN3O6
Molecular Weight395.39 g/mol
Exact Mass395.15
IUPAC Name(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol
SMILESCOc1cc(OC)nc(C(O)c2cc(F)cc(COC(C)(C)C)c2[N+](=O)[O-])n1
InChIInChI=1S/C18H22FN3O6/c1-18(2,3)28-9-10-6-11(19)7-12(15(10)22(24)25)16(23)17-20-13(26-4)8-14(21-17)27-5/h6-8,16,23H,9H2,1-5H3
InChIKeyMTEAQRCPAWVOPB-UHFFFAOYSA-N
XLogP2.94
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propan-2-yloxymethyl)phenyl]methanol
CID 141342146
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol
CID 141342125
[5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol
CID 141342168
(4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol
CID 141342163
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-(methoxymethyl)-2-nitrophenyl]methanone
CID 141342160
N-[2-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]-6-(methoxymethyl)phenyl]acetamide
CID 67133435
[5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 141342136
lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate
CID 23666953
ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate
CID 23541886
4-bromo-2-(difluoromethyl)-6-methoxy-3-nitropyridine
CID 118834452
[5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 141342114
[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 158780902

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol?
The IUPAC name of (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol (CID 141342130) is (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol.
What is the SMILES notation for (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol?
The canonical SMILES for (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol is COc1cc(OC)nc(C(O)c2cc(F)cc(COC(C)(C)C)c2[N+](=O)[O-])n1.
What is the InChIKey of (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol?
The InChIKey is MTEAQRCPAWVOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O6/c1-18(2,3)28-9-10-6-11(19)7-12(15(10)22(24)25)16(23)17-20-13(26-4)8-14(21-17)27-5/h6-8,16,23H,9H2,1-5H3.
What are the key properties of (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol?
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol has a molecular weight of 395.39 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol is sourced from PubChem (CID 141342130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).