1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one

C24H24N4O4 — CID 89266837

IUPAC1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCO[C@@H](COc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C24H24N4O4/c1-2-21(29)28-12-13-30-20(14-28)15-31-24-22(23(25)26-16-27-24)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16,20H,1,12-15H2,(H2,25,26,27)/t20-/m1/s1
InChIKeyAEGMWYVYDORLSX-HXUWFJFHSA-N
MW432.48 g/mol
LogP3.31
Rot. Bonds7

About 1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one

1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one (PubChem CID 89266837) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
PubChem CID89266837
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCO[C@@H](COc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C24H24N4O4/c1-2-21(29)28-12-13-30-20(14-28)15-31-24-22(23(25)26-16-27-24)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16,20H,1,12-15H2,(H2,25,26,27)/t20-/m1/s1
InChIKeyAEGMWYVYDORLSX-HXUWFJFHSA-N
XLogP3.31
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile
CID 89266728
1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 123448077
1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
CID 134264899
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
N-[(1S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 129133289
1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one
CID 126625160
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 78080160
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
N-[(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 86721764
4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 118038190
1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 90646060

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one (CID 89266837) is 1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCO[C@@H](COc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one?
The InChIKey is AEGMWYVYDORLSX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-2-21(29)28-12-13-30-20(14-28)15-31-24-22(23(25)26-16-27-24)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16,20H,1,12-15H2,(H2,25,26,27)/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one?
1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one has a molecular weight of 432.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 89266837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).