(E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one

C27H24N4O2 — CID 71092812

IUPAC(E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one
SMILESC/C=C/C(=O)c1cccc(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C27H24N4O2/c1-2-7-24(32)21-9-6-8-19(16-21)17-29-27-25(26(28)30-18-31-27)20-12-14-23(15-13-20)33-22-10-4-3-5-11-22/h2-16,18H,17H2,1H3,(H3,28,29,30,31)/b7-2+
InChIKeyUAQBANYMNVWRKD-FARCUNLSSA-N
MW436.52 g/mol
LogP5.89
Rot. Bonds8

About (E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one

(E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one (PubChem CID 71092812) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one
PubChem CID71092812
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name(E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one
SMILESC/C=C/C(=O)c1cccc(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C27H24N4O2/c1-2-7-24(32)21-9-6-8-19(16-21)17-29-27-25(26(28)30-18-31-27)20-12-14-23(15-13-20)33-22-10-4-3-5-11-22/h2-16,18H,17H2,1H3,(H3,28,29,30,31)/b7-2+
InChIKeyUAQBANYMNVWRKD-FARCUNLSSA-N
XLogP5.89
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.89
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one?
The IUPAC name of (E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one (CID 71092812) is (E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one?
The canonical SMILES for (E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one is C/C=C/C(=O)c1cccc(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of (E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one?
The InChIKey is UAQBANYMNVWRKD-FARCUNLSSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-2-7-24(32)21-9-6-8-19(16-21)17-29-27-25(26(28)30-18-31-27)20-12-14-23(15-13-20)33-22-10-4-3-5-11-22/h2-16,18H,17H2,1H3,(H3,28,29,30,31)/b7-2+.
What are the key properties of (E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one?
(E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one has a molecular weight of 436.52 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]phenyl]but-2-en-1-one is sourced from PubChem (CID 71092812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).