(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol

C17H20FN3O6 — CID 141342125

IUPAC(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol
SMILESCCCOCc1cc(F)cc(C(O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20FN3O6/c1-4-5-27-9-10-6-11(18)7-12(15(10)21(23)24)16(22)17-19-13(25-2)8-14(20-17)26-3/h6-8,16,22H,4-5,9H2,1-3H3
InChIKeyUTVMUHMQDZMWHI-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.55
Rot. Bonds9

About (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol

(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol (PubChem CID 141342125) has the molecular formula C17H20FN3O6 and a molecular weight of 381.36 g/mol. Its IUPAC name is (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol.

Molecular Properties

Compound Name(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol
PubChem CID141342125
Molecular FormulaC17H20FN3O6
Molecular Weight381.36 g/mol
Exact Mass381.13
IUPAC Name(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol
SMILESCCCOCc1cc(F)cc(C(O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20FN3O6/c1-4-5-27-9-10-6-11(18)7-12(15(10)21(23)24)16(22)17-19-13(25-2)8-14(20-17)26-3/h6-8,16,22H,4-5,9H2,1-3H3
InChIKeyUTVMUHMQDZMWHI-UHFFFAOYSA-N
XLogP2.55
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[(2-methylpropan-2-yl)oxymethyl]-2-nitrophenyl]methanol
CID 141342130
[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
1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene
CID 155692114
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
3-(1-ethoxy-1-oxopropan-2-yl)-5-fluoro-2-nitrobenzoic acid
CID 70514785
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
(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone
CID 18417992

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol?
The IUPAC name of (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol (CID 141342125) is (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol.
What is the SMILES notation for (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol?
The canonical SMILES for (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol is CCCOCc1cc(F)cc(C(O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-].
What is the InChIKey of (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol?
The InChIKey is UTVMUHMQDZMWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O6/c1-4-5-27-9-10-6-11(18)7-12(15(10)21(23)24)16(22)17-19-13(25-2)8-14(20-17)26-3/h6-8,16,22H,4-5,9H2,1-3H3.
What are the key properties of (4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol?
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol has a molecular weight of 381.36 g/mol, XLogP of 2.55, 9 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-2-nitro-3-(propoxymethyl)phenyl]methanol is sourced from PubChem (CID 141342125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).