2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine

C16H18ClN3O4 — CID 133405026

IUPAC2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine
SMILESCOCc1cc(Oc2cc(Cl)ccc2[N+](=O)[O-])nc(C(C)(C)C)n1
InChIInChI=1S/C16H18ClN3O4/c1-16(2,3)15-18-11(9-23-4)8-14(19-15)24-13-7-10(17)5-6-12(13)20(21)22/h5-8H,9H2,1-4H3
InChIKeyVRQGCVLCQJYCNR-UHFFFAOYSA-N
MW351.79 g/mol
LogP4.27
Rot. Bonds5

About 2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine

2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine (PubChem CID 133405026) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is 2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine
PubChem CID133405026
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine
SMILESCOCc1cc(Oc2cc(Cl)ccc2[N+](=O)[O-])nc(C(C)(C)C)n1
InChIInChI=1S/C16H18ClN3O4/c1-16(2,3)15-18-11(9-23-4)8-14(19-15)24-13-7-10(17)5-6-12(13)20(21)22/h5-8H,9H2,1-4H3
InChIKeyVRQGCVLCQJYCNR-UHFFFAOYSA-N
XLogP4.27
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 54.27
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

2-tert-butyl-4-chloro-6-(2-nitrophenoxy)pyrimidine
CID 80943264
2-chloro-6-(5-chloro-2-nitrophenoxy)pyridine
CID 63587633
4-[(2-bromo-3-pyridinyl)oxy]-2-tert-butyl-6-(methoxymethyl)pyrimidine
CID 133404874
[6-(5-chloro-2-nitrophenoxy)-2-ethylpyrimidin-4-yl]hydrazine
CID 80938296
2-chloro-4-(5-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859158
[6-(5-chloro-2-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633680
2-tert-butyl-N-[(4-chloro-2-methoxyphenyl)methyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 133401633
6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
CID 80872389
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
6-(5-chloro-2-nitrophenoxy)pyrido[2,3-b]pyrazine
CID 133305556
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
CID 80880446

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine (CID 133405026) is 2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine is COCc1cc(Oc2cc(Cl)ccc2[N+](=O)[O-])nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine?
The InChIKey is VRQGCVLCQJYCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-16(2,3)15-18-11(9-23-4)8-14(19-15)24-13-7-10(17)5-6-12(13)20(21)22/h5-8H,9H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine?
2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine has a molecular weight of 351.79 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(5-chloro-2-nitrophenoxy)-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 133405026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).