4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine

C20H19N3O6S — CID 14992221

IUPAC4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine
SMILESCCS(=O)(=O)c1nc(OCc2ccccc2)nc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O6S/c1-2-30(26,27)19-17(23(24)25)18(28-13-15-9-5-3-6-10-15)21-20(22-19)29-14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3
InChIKeyUESQISHDFWDOGE-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.34
Rot. Bonds9

About 4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine

4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine (PubChem CID 14992221) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is 4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine.

Molecular Properties

Compound Name4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine
PubChem CID14992221
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine
SMILESCCS(=O)(=O)c1nc(OCc2ccccc2)nc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O6S/c1-2-30(26,27)19-17(23(24)25)18(28-13-15-9-5-3-6-10-15)21-20(22-19)29-14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3
InChIKeyUESQISHDFWDOGE-UHFFFAOYSA-N
XLogP3.34
TPSA121.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
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

6-methyl-3-nitro-2-phenylmethoxypyridin-4-amine
CID 140911567
5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
CID 80844165
4-chloro-5-ethyl-2,6-bis(phenylmethoxy)pyrimidine
CID 59686866
3-(4-nitrophenyl)-2,6-bis(phenylmethoxy)pyridine
CID 170322517
5-nitro-6-phenylmethoxy-N-propylpyridin-2-amine
CID 80845026
4-ethenyl-3-nitro-2-phenylmethoxypyridine
CID 170324419
3-(4-nitrophenyl)-2,4-bis(phenylmethoxy)quinoline
CID 71469733
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
[2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate
CID 174898792
1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
CID 10743231
5-nitro-6-phenylmethoxypyridine-2-carboxylic acid
CID 22565263
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine?
The IUPAC name of 4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine (CID 14992221) is 4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine.
What is the SMILES notation for 4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine?
The canonical SMILES for 4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine is CCS(=O)(=O)c1nc(OCc2ccccc2)nc(OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine?
The InChIKey is UESQISHDFWDOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-2-30(26,27)19-17(23(24)25)18(28-13-15-9-5-3-6-10-15)21-20(22-19)29-14-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3.
What are the key properties of 4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine?
4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine has a molecular weight of 429.45 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine is sourced from PubChem (CID 14992221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).