5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine

C23H25N3O2 — CID 139565519

IUPAC5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine
SMILESCC(C)=CCOCc1cccc(Oc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C23H25N3O2/c1-17(2)12-13-27-16-19-8-7-11-21(14-19)28-22-18(3)15-24-23(26-22)25-20-9-5-4-6-10-20/h4-12,14-15H,13,16H2,1-3H3,(H,24,25,26)
InChIKeyNFAQYENETOOQTR-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.80
Rot. Bonds8

About 5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine

5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine (PubChem CID 139565519) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine
PubChem CID139565519
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine
SMILESCC(C)=CCOCc1cccc(Oc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C23H25N3O2/c1-17(2)12-13-27-16-19-8-7-11-21(14-19)28-22-18(3)15-24-23(26-22)25-20-9-5-4-6-10-20/h4-12,14-15H,13,16H2,1-3H3,(H,24,25,26)
InChIKeyNFAQYENETOOQTR-UHFFFAOYSA-N
XLogP5.80
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one
CID 122634985
N-ethyl-4-[3-(methoxymethyl)phenoxy]-5-methylpyrimidin-2-amine
CID 80876421
4-(3-ethylphenoxy)-N,5-dimethylpyrimidin-2-amine
CID 80860603
1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one
CID 89432434
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956
4-(3-tert-butylphenoxy)-N-ethyl-5-methylpyrimidin-2-amine
CID 80874250
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
3-(2-hydrazinyl-5-methylpyrimidin-4-yl)oxy-N,N-dimethylaniline
CID 80920463
N,5-dimethyl-4-(3-propan-2-ylphenoxy)pyrimidin-2-amine
CID 80864328
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine?
The IUPAC name of 5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine (CID 139565519) is 5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine?
The canonical SMILES for 5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine is CC(C)=CCOCc1cccc(Oc2nc(Nc3ccccc3)ncc2C)c1.
What is the InChIKey of 5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine?
The InChIKey is NFAQYENETOOQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-17(2)12-13-27-16-19-8-7-11-21(14-19)28-22-18(3)15-24-23(26-22)25-20-9-5-4-6-10-20/h4-12,14-15H,13,16H2,1-3H3,(H,24,25,26).
What are the key properties of 5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine?
5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine has a molecular weight of 375.47 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 139565519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).