4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine

C21H21N3O4 — CID 23490782

IUPAC4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
SMILESCc1ccc(Oc2ncnc(Oc3ccc(C(C)C)cc3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C21H21N3O4/c1-13(2)16-6-9-17(10-7-16)27-20-19(24(25)26)21(23-12-22-20)28-18-8-5-14(3)15(4)11-18/h5-13H,1-4H3
InChIKeySMQGZFGDPMEGRB-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.71
Rot. Bonds6

About 4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine

4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine (PubChem CID 23490782) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
PubChem CID23490782
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
SMILESCc1ccc(Oc2ncnc(Oc3ccc(C(C)C)cc3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C21H21N3O4/c1-13(2)16-6-9-17(10-7-16)27-20-19(24(25)26)21(23-12-22-20)28-18-8-5-14(3)15(4)11-18/h5-13H,1-4H3
InChIKeySMQGZFGDPMEGRB-UHFFFAOYSA-N
XLogP5.71
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 22539058
4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine
CID 62102170
2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline
CID 23490631
4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482286
6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
CID 22527047
N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490772
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22534200
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23494897
4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23479109
N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490645
N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23477946
6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480966

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine?
The IUPAC name of 4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine (CID 23490782) is 4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine is Cc1ccc(Oc2ncnc(Oc3ccc(C(C)C)cc3)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine?
The InChIKey is SMQGZFGDPMEGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(2)16-6-9-17(10-7-16)27-20-19(24(25)26)21(23-12-22-20)28-18-8-5-14(3)15(4)11-18/h5-13H,1-4H3.
What are the key properties of 4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine?
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine has a molecular weight of 379.42 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine is sourced from PubChem (CID 23490782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).