1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one

C22H21N3O2 — CID 122634985

IUPAC1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(Oc2nc(Nc3ccccc3)ncc2C)cc1
InChIInChI=1S/C22H21N3O2/c1-15(2)13-20(26)17-9-11-19(12-10-17)27-21-16(3)14-23-22(25-21)24-18-7-5-4-6-8-18/h4-14H,1-3H3,(H,23,24,25)
InChIKeyLQWDZYVGWJAXCU-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.47
Rot. Bonds6

About 1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one

1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one (PubChem CID 122634985) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one
PubChem CID122634985
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(Oc2nc(Nc3ccccc3)ncc2C)cc1
InChIInChI=1S/C22H21N3O2/c1-15(2)13-20(26)17-9-11-19(12-10-17)27-21-16(3)14-23-22(25-21)24-18-7-5-4-6-8-18/h4-14H,1-3H3,(H,23,24,25)
InChIKeyLQWDZYVGWJAXCU-UHFFFAOYSA-N
XLogP5.47
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 59174492
5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine
CID 139565519
4-(4-methylphenoxy)-N-phenyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 172680342
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956
1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905673
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one
CID 123237874
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158077953
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802
phenyl N-(4-methoxy-5-methylpyrimidin-2-yl)carbamate
CID 67824669

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one (CID 122634985) is 1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1ccc(Oc2nc(Nc3ccccc3)ncc2C)cc1.
What is the InChIKey of 1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one?
The InChIKey is LQWDZYVGWJAXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-15(2)13-20(26)17-9-11-19(12-10-17)27-21-16(3)14-23-22(25-21)24-18-7-5-4-6-8-18/h4-14H,1-3H3,(H,23,24,25).
What are the key properties of 1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one?
1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one has a molecular weight of 359.43 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 122634985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).