(E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one

C21H20N4O2 — CID 46888230

IUPAC(E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one
SMILESCc1ccc(COc2ccc(C(=O)/C=C/c3cnc(N)nc3N)cc2)cc1
InChIInChI=1S/C21H20N4O2/c1-14-2-4-15(5-3-14)13-27-18-9-6-16(7-10-18)19(26)11-8-17-12-24-21(23)25-20(17)22/h2-12H,13H2,1H3,(H4,22,23,24,25)/b11-8+
InChIKeyUPIRPTAUDCZLPJ-DHZHZOJOSA-N
MW360.42 g/mol
LogP3.42
Rot. Bonds6

About (E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one

(E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 46888230) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one
PubChem CID46888230
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one
SMILESCc1ccc(COc2ccc(C(=O)/C=C/c3cnc(N)nc3N)cc2)cc1
InChIInChI=1S/C21H20N4O2/c1-14-2-4-15(5-3-14)13-27-18-9-6-16(7-10-18)19(26)11-8-17-12-24-21(23)25-20(17)22/h2-12H,13H2,1H3,(H4,22,23,24,25)/b11-8+
InChIKeyUPIRPTAUDCZLPJ-DHZHZOJOSA-N
XLogP3.42
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-Pyrimidinyloxy)phenyl]-1-ethanone
CID 2764392
4-(Pyrimidin-2-yloxy)benzaldehyde
CID 2763562
4-[(2-Chloro-5-fluoro-4-pyrimidinyl)oxy]benzaldehyde
CID 1714314
5-[(4-Benzyloxy)benzyl]-2,4-diaminopyrimidine
CID 463128
3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenoxymethyl]-benzoic acid
CID 504028
4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenoxymethyl]-benzoic acid
CID 504029
3-[3-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]prop-2-ynoxy]benzoic acid
CID 504031
1-[4-[6-Amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 127044265
5-[[4-(3-Phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 463131
1-{4-[2-(2-Pyrimidinylthio)ethoxy]phenyl}-1-propanone
CID 2199948
4-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide
CID 3233074
2-[3-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]propoxy]benzoic acid
CID 5271419

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one (CID 46888230) is (E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one is Cc1ccc(COc2ccc(C(=O)/C=C/c3cnc(N)nc3N)cc2)cc1.
What is the InChIKey of (E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one?
The InChIKey is UPIRPTAUDCZLPJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14-2-4-15(5-3-14)13-27-18-9-6-16(7-10-18)19(26)11-8-17-12-24-21(23)25-20(17)22/h2-12H,13H2,1H3,(H4,22,23,24,25)/b11-8+.
What are the key properties of (E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one?
(E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 360.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-diaminopyrimidin-5-yl)-1-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 46888230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).