4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine

C14H14ClN3O3 — CID 80974397

IUPAC4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine
SMILESCCc1nc(Cl)c(C)c(Oc2ccc(C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14ClN3O3/c1-4-12-16-13(15)9(3)14(17-12)21-11-6-5-8(2)7-10(11)18(19)20/h5-7H,4H2,1-3H3
InChIKeyLXXNLXBIYJFQIH-UHFFFAOYSA-N
MW307.74 g/mol
LogP4.01
Rot. Bonds4

About 4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine

4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine (PubChem CID 80974397) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine
PubChem CID80974397
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine
SMILESCCc1nc(Cl)c(C)c(Oc2ccc(C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14ClN3O3/c1-4-12-16-13(15)9(3)14(17-12)21-11-6-5-8(2)7-10(11)18(19)20/h5-7H,4H2,1-3H3
InChIKeyLXXNLXBIYJFQIH-UHFFFAOYSA-N
XLogP4.01
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-2-ethyl-6-(4-methyl-2-nitrophenoxy)pyrimidine
CID 80944763
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine
CID 80991124
4-chloro-2-ethyl-6-(4-ethyl-2-nitrophenoxy)pyrimidine
CID 80938633
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
6-(4-chloro-2-nitrophenoxy)-2-ethylpyrimidin-4-amine
CID 80941048
2-ethyl-5-methyl-6-(3-methyl-4-nitrophenoxy)pyrimidin-4-amine
CID 80989485
2,3,5-trichloro-6-(5-methyl-2-nitrophenoxy)pyridine
CID 102749610
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 80938626

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine?
The IUPAC name of 4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine (CID 80974397) is 4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine.
What is the SMILES notation for 4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine?
The canonical SMILES for 4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine is CCc1nc(Cl)c(C)c(Oc2ccc(C)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine?
The InChIKey is LXXNLXBIYJFQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-4-12-16-13(15)9(3)14(17-12)21-11-6-5-8(2)7-10(11)18(19)20/h5-7H,4H2,1-3H3.
What are the key properties of 4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine?
4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine has a molecular weight of 307.74 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine is sourced from PubChem (CID 80974397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).