(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone

C15H15N3O5 — CID 18417992

IUPAC(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone
SMILESCCc1cccc(C(=O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O5/c1-4-9-6-5-7-10(13(9)18(20)21)14(19)15-16-11(22-2)8-12(17-15)23-3/h5-8H,4H2,1-3H3
InChIKeyQGXKWHAUJAYDAL-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.20
Rot. Bonds6

About (4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone

(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone (PubChem CID 18417992) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is (4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone
PubChem CID18417992
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone
SMILESCCc1cccc(C(=O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O5/c1-4-9-6-5-7-10(13(9)18(20)21)14(19)15-16-11(22-2)8-12(17-15)23-3/h5-8H,4H2,1-3H3
InChIKeyQGXKWHAUJAYDAL-UHFFFAOYSA-N
XLogP2.20
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-3-(methoxymethyl)-2-nitrophenyl]methanone
CID 141342160
[5-bromo-3-(methoxymethyl)-2-nitrophenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 141342136
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
[5-bromo-2-nitro-3-(propan-2-yloxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 141342114
3-ethyl-2-nitrobenzoyl chloride
CID 139644229
(2-amino-3-fluorophenyl)-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 67350239
(4,6-dimethoxypyrimidin-2-yl)-[3-(ethoxymethyl)-2-nitrophenyl]methanol
CID 141342163
N-[2-chloro-6-(4,6-dimethoxypyrimidine-2-carbonyl)phenyl]acetamide
CID 67133377
[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanol;[2-amino-3-(methoxymethyl)phenyl]-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 158780902
4-N-[(2-ethyl-6-methylphenyl)methyl]-6-methoxy-2-N-methyl-3-nitropyridine-2,4-diamine
CID 69237209
3-butyl-2-nitrobenzoic acid
CID 68623625
3-(4,6-dimethoxypyrimidine-2-carbonyl)-N,N-dimethylpyridine-2-carboxamide
CID 18462479

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone?
The IUPAC name of (4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone (CID 18417992) is (4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone.
What is the SMILES notation for (4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone?
The canonical SMILES for (4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone is CCc1cccc(C(=O)c2nc(OC)cc(OC)n2)c1[N+](=O)[O-].
What is the InChIKey of (4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone?
The InChIKey is QGXKWHAUJAYDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-4-9-6-5-7-10(13(9)18(20)21)14(19)15-16-11(22-2)8-12(17-15)23-3/h5-8H,4H2,1-3H3.
What are the key properties of (4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone?
(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone has a molecular weight of 317.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone is sourced from PubChem (CID 18417992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).