4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine

C14H14ClN3O3 — CID 62102170

IUPAC4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine
SMILESCc1ccc(C(C)C)cc1Oc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3/c1-8(2)10-5-4-9(3)11(6-10)21-14-12(18(19)20)13(15)16-7-17-14/h4-8H,1-3H3
InChIKeyJRPMNSNHRWOIRG-UHFFFAOYSA-N
MW307.74 g/mol
LogP4.26
Rot. Bonds4

About 4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine

4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine (PubChem CID 62102170) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine
PubChem CID62102170
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine
SMILESCc1ccc(C(C)C)cc1Oc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3/c1-8(2)10-5-4-9(3)11(6-10)21-14-12(18(19)20)13(15)16-7-17-14/h4-8H,1-3H3
InChIKeyJRPMNSNHRWOIRG-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
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-6-(2-methyl-5-nitrophenoxy)-5-nitropyrimidine
CID 62102493
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 23490782
4-chloro-6-(2-chloro-5-methylphenoxy)-5-nitropyrimidine
CID 62101505
4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23477233
4-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
4-chloro-6-(2,5-difluorophenoxy)-5-nitropyrimidine
CID 55169851
2,3,5-trichloro-6-(2-methyl-5-propan-2-ylphenoxy)pyridine
CID 102749594
4-(5-bromo-2,3-difluorophenoxy)-6-chloro-5-nitropyrimidine
CID 107098107
2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline
CID 23490631
5-chloro-6-(2-methyl-5-propan-2-ylphenoxy)pyridine-3-carboxylic acid
CID 63459288
3,5-dichloro-6-(2-methyl-5-propan-2-ylphenoxy)pyridin-2-amine
CID 102760807
2-chloro-4-(2-methyl-5-propan-2-ylphenoxy)pyrimidine
CID 62338137

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine?
The IUPAC name of 4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine (CID 62102170) is 4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine.
What is the SMILES notation for 4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine?
The canonical SMILES for 4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine is Cc1ccc(C(C)C)cc1Oc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine?
The InChIKey is JRPMNSNHRWOIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-8(2)10-5-4-9(3)11(6-10)21-14-12(18(19)20)13(15)16-7-17-14/h4-8H,1-3H3.
What are the key properties of 4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine?
4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine has a molecular weight of 307.74 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine is sourced from PubChem (CID 62102170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).