4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine

C21H24N4O — CID 22540925

IUPAC4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
SMILESCc1cc(C)cc(Nc2ncnc(Oc3ccc(C(C)C)cc3)c2N)c1
InChIInChI=1S/C21H24N4O/c1-13(2)16-5-7-18(8-6-16)26-21-19(22)20(23-12-24-21)25-17-10-14(3)9-15(4)11-17/h5-13H,22H2,1-4H3,(H,23,24,25)
InChIKeyWNTGVHNYIXGRAU-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.33
Rot. Bonds5

About 4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine

4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine (PubChem CID 22540925) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
PubChem CID22540925
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
SMILESCc1cc(C)cc(Nc2ncnc(Oc3ccc(C(C)C)cc3)c2N)c1
InChIInChI=1S/C21H24N4O/c1-13(2)16-5-7-18(8-6-16)26-21-19(22)20(23-12-24-21)25-17-10-14(3)9-15(4)11-17/h5-13H,22H2,1-4H3,(H,23,24,25)
InChIKeyWNTGVHNYIXGRAU-UHFFFAOYSA-N
XLogP5.33
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-propan-2-ylphenoxy)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
CID 19138835
4-(2-phenylhydrazinyl)-6-(4-propan-2-ylphenoxy)pyrimidin-5-amine
CID 19138730
6-(4-methoxyphenoxy)-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148333
4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134746
6-(4-methylphenoxy)-4-N-phenylpyrimidine-4,5-diamine
CID 19147718
4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
CID 19138859
4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22540817
6-(4-chloro-3-methylphenoxy)-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148294
4-N-(3,4-dimethylphenyl)-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22546336
6-(4-bromophenoxy)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19149185
4-N-(3-bromo-5-methylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 107581915
6-phenoxy-4-N-(4-phenoxyphenyl)pyrimidine-4,5-diamine
CID 19152592

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine (CID 22540925) is 4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine is Cc1cc(C)cc(Nc2ncnc(Oc3ccc(C(C)C)cc3)c2N)c1.
What is the InChIKey of 4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine?
The InChIKey is WNTGVHNYIXGRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-13(2)16-5-7-18(8-6-16)26-21-19(22)20(23-12-24-21)25-17-10-14(3)9-15(4)11-17/h5-13H,22H2,1-4H3,(H,23,24,25).
What are the key properties of 4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine?
4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine has a molecular weight of 348.45 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 22540925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).