2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol

C24H25N3O3 — CID 53364120

IUPAC2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol
SMILESC=CCOCc1cccc(-c2ccnc(Nc3ccc(O)c(COCC=C)c3)n2)c1
InChIInChI=1S/C24H25N3O3/c1-3-12-29-16-18-6-5-7-19(14-18)22-10-11-25-24(27-22)26-21-8-9-23(28)20(15-21)17-30-13-4-2/h3-11,14-15,28H,1-2,12-13,16-17H2,(H,25,26,27)
InChIKeyRPAIGTAXOVMWQC-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.00
Rot. Bonds11

About 2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol

2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol (PubChem CID 53364120) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol
PubChem CID53364120
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol
SMILESC=CCOCc1cccc(-c2ccnc(Nc3ccc(O)c(COCC=C)c3)n2)c1
InChIInChI=1S/C24H25N3O3/c1-3-12-29-16-18-6-5-7-19(14-18)22-10-11-25-24(27-22)26-21-8-9-23(28)20(15-21)17-30-13-4-2/h3-11,14-15,28H,1-2,12-13,16-17H2,(H,25,26,27)
InChIKeyRPAIGTAXOVMWQC-UHFFFAOYSA-N
XLogP5.00
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine
CID 66907020
3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol
CID 170970775
4-(3-but-3-enoxyphenyl)-2-chloropyrimidine;4-(3-but-3-enoxyphenyl)-N-[3-(ethenoxymethyl)phenyl]pyrimidin-2-amine;3-(ethenoxymethyl)aniline;methane
CID 167612925
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825
4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
CID 89267377
4-(prop-2-enoxymethyl)-2-[4-(prop-2-enoxymethyl)-2-pyridinyl]pyridine
CID 102298376
2-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]acetic acid
CID 59588134
4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 126603583
N-(4-methoxyphenyl)-4-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]pyrimidin-2-amine
CID 69428574
2-hydroxy-5-[[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
CID 169123677
5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
CID 174359244
4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
CID 89267376

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol?
The IUPAC name of 2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol (CID 53364120) is 2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol is C=CCOCc1cccc(-c2ccnc(Nc3ccc(O)c(COCC=C)c3)n2)c1.
What is the InChIKey of 2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol?
The InChIKey is RPAIGTAXOVMWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-12-29-16-18-6-5-7-19(14-18)22-10-11-25-24(27-22)26-21-8-9-23(28)20(15-21)17-30-13-4-2/h3-11,14-15,28H,1-2,12-13,16-17H2,(H,25,26,27).
What are the key properties of 2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol?
2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol has a molecular weight of 403.48 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoxymethyl)-4-[[4-[3-(prop-2-enoxymethyl)phenyl]pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 53364120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).