2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine

C14H14ClN3O3 — CID 80943264

IUPAC2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(Oc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14ClN3O3/c1-14(2,3)13-16-11(15)8-12(17-13)21-10-7-5-4-6-9(10)18(19)20/h4-8H,1-3H3
InChIKeyQKAXTOBLAMYNMY-UHFFFAOYSA-N
MW307.74 g/mol
LogP4.13
Rot. Bonds3

About 2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine

2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine (PubChem CID 80943264) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine
PubChem CID80943264
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(Oc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14ClN3O3/c1-14(2,3)13-16-11(15)8-12(17-13)21-10-7-5-4-6-9(10)18(19)20/h4-8H,1-3H3
InChIKeyQKAXTOBLAMYNMY-UHFFFAOYSA-N
XLogP4.13
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 54.13
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

2-tert-butyl-4-chloro-6-(2-fluorophenoxy)pyrimidine
CID 80948165
2-chloro-6-(2-nitrophenoxy)-4-(trifluoromethyl)pyridine
CID 102715235
2-tert-butyl-4-chloro-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine
CID 80949430
2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine
CID 133405026
2-tert-butyl-4-chloro-6-(5-fluoro-2-methylphenoxy)pyrimidine
CID 102981534
6-(2-nitrophenoxy)pyrimidine-2,4-diamine
CID 80875321
3-chloro-6-(2-nitrophenoxy)pyridine-2-carboxylic acid
CID 61030638
N-ethyl-6-(2-nitrophenoxy)pyridin-2-amine
CID 80875324
N,2-dimethyl-6-(2-nitrophenoxy)pyrimidin-4-amine
CID 80875231
2-tert-butyl-4-chloro-6-(4-chlorophenoxy)pyrimidine
CID 80949039
6-(2-nitrophenoxy)-4-(trifluoromethyl)pyridin-2-amine
CID 102719899
4-(4-bromo-2-fluorophenoxy)-2-tert-butyl-6-chloropyrimidine
CID 80948172

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine (CID 80943264) is 2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine is CC(C)(C)c1nc(Cl)cc(Oc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine?
The InChIKey is QKAXTOBLAMYNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-14(2,3)13-16-11(15)8-12(17-13)21-10-7-5-4-6-9(10)18(19)20/h4-8H,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine?
2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine has a molecular weight of 307.74 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine is sourced from PubChem (CID 80943264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).