(4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol

C16H19N3O6 — CID 141342163

IUPAC(4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol
SMILESCCOCc1cccc(C(O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6/c1-4-25-9-10-6-5-7-11(14(10)19(21)22)15(20)16-17-12(23-2)8-13(18-16)24-3/h5-8,15,20H,4,9H2,1-3H3
InChIKeyIMFVOZMMEJPLDV-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.02
Rot. Bonds8

About (4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol

(4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol (PubChem CID 141342163) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is (4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol.

Molecular Properties

Compound Name(4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol
PubChem CID141342163
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name(4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol
SMILESCCOCc1cccc(C(O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6/c1-4-25-9-10-6-5-7-11(14(10)19(21)22)15(20)16-17-12(23-2)8-13(18-16)24-3/h5-8,15,20H,4,9H2,1-3H3
InChIKeyIMFVOZMMEJPLDV-UHFFFAOYSA-N
XLogP2.02
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.02
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

[5-bromo-3-(ethoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol
CID 141342168
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-2-nitro-3-(propoxymethyl)phenyl]methanol
CID 141342125
(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
N-[2-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]-6-(methoxymethyl)phenyl]acetamide
CID 67133435
(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone
CID 18417992
[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 158780902
lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate
CID 23666953
2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene
CID 118918126
1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide
CID 71172469
ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate
CID 101033045
(4,6-dimethoxypyrimidin-2-yl)-[5-fluoro-3-(methoxymethyl)-2-nitrophenyl]methanone
CID 141342160

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol?
The IUPAC name of (4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol (CID 141342163) is (4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol.
What is the SMILES notation for (4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol?
The canonical SMILES for (4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol is CCOCc1cccc(C(O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-].
What is the InChIKey of (4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol?
The InChIKey is IMFVOZMMEJPLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-4-25-9-10-6-5-7-11(14(10)19(21)22)15(20)16-17-12(23-2)8-13(18-16)24-3/h5-8,15,20H,4,9H2,1-3H3.
What are the key properties of (4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol?
(4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol has a molecular weight of 349.34 g/mol, XLogP of 2.02, 8 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)-[3-(ethoxymethyl)-2-nitrophenyl]methanol is sourced from PubChem (CID 141342163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).