4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline

C14H16ClN3O — CID 105369793

IUPAC4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline
SMILESCc1cc(Oc2ncncc2Cl)c(C(C)C)cc1N
InChIInChI=1S/C14H16ClN3O/c1-8(2)10-5-12(16)9(3)4-13(10)19-14-11(15)6-17-7-18-14/h4-8H,16H2,1-3H3
InChIKeyLQWGWNQWPQOOFB-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.94
Rot. Bonds3

About 4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline

4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline (PubChem CID 105369793) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline.

Molecular Properties

Compound Name4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline
PubChem CID105369793
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline
SMILESCc1cc(Oc2ncncc2Cl)c(C(C)C)cc1N
InChIInChI=1S/C14H16ClN3O/c1-8(2)10-5-12(16)9(3)4-13(10)19-14-11(15)6-17-7-18-14/h4-8H,16H2,1-3H3
InChIKeyLQWGWNQWPQOOFB-UHFFFAOYSA-N
XLogP3.94
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(5-iodopyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline
CID 66339755
2-methyl-5-propan-2-yl-4-thieno[2,3-d]pyrimidin-4-yloxyaniline
CID 65217084
2-methyl-4-[(3-methyl-4-pyridinyl)oxy]-5-propan-2-ylaniline
CID 65216967
4-(methoxymethoxy)-2-methyl-5-propan-2-ylaniline
CID 65365399
2-methyl-4-(2-methylpyrimidin-4-yl)oxy-5-propan-2-ylaniline
CID 65216802
4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline
CID 65216740
2-methyl-4-[2-(2-methylpropoxy)ethoxy]-5-propan-2-ylaniline
CID 106449346
4-[3-(dimethylamino)propoxy]-2-methyl-5-propan-2-ylaniline
CID 114524620
3-(5-chloropyrimidin-4-yl)oxy-2-methylphenol
CID 105370168
4-[(3-chloro-4-pyridinyl)oxy]-2,5-dimethylaniline
CID 79841207
2-methyl-5-propan-2-yl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449809
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-methylpyrimidin-2-amine
CID 80875257

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline?
The IUPAC name of 4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline (CID 105369793) is 4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline.
What is the SMILES notation for 4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline?
The canonical SMILES for 4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline is Cc1cc(Oc2ncncc2Cl)c(C(C)C)cc1N.
What is the InChIKey of 4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline?
The InChIKey is LQWGWNQWPQOOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-8(2)10-5-12(16)9(3)4-13(10)19-14-11(15)6-17-7-18-14/h4-8H,16H2,1-3H3.
What are the key properties of 4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline?
4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline has a molecular weight of 277.75 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloropyrimidin-4-yl)oxy-2-methyl-5-propan-2-ylaniline is sourced from PubChem (CID 105369793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).