1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one

C21H20N4O3 — CID 89432434

IUPAC1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(Oc2nc(Nc3ccc(OC)nc3)ncc2C)c1
InChIInChI=1S/C21H20N4O3/c1-4-17(26)10-15-6-5-7-18(11-15)28-20-14(2)12-23-21(25-20)24-16-8-9-19(27-3)22-13-16/h4-9,11-13H,1,10H2,2-3H3,(H,23,24,25)
InChIKeyGOXLJRDRHJWKGN-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.02
Rot. Bonds8

About 1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one

1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one (PubChem CID 89432434) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one
PubChem CID89432434
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(Oc2nc(Nc3ccc(OC)nc3)ncc2C)c1
InChIInChI=1S/C21H20N4O3/c1-4-17(26)10-15-6-5-7-18(11-15)28-20-14(2)12-23-21(25-20)24-16-8-9-19(27-3)22-13-16/h4-9,11-13H,1,10H2,2-3H3,(H,23,24,25)
InChIKeyGOXLJRDRHJWKGN-UHFFFAOYSA-N
XLogP4.02
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one with MolForge

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Related Compounds

1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 89432436
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956
1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157255351
1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146233
5-methyl-4-[3-(3-methylbut-2-enoxymethyl)phenoxy]-N-phenylpyrimidin-2-amine
CID 139565519
1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147927899
4-(3-ethylphenoxy)-N,5-dimethylpyrimidin-2-amine
CID 80860603
1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146229

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one (CID 89432434) is 1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(Oc2nc(Nc3ccc(OC)nc3)ncc2C)c1.
What is the InChIKey of 1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one?
The InChIKey is GOXLJRDRHJWKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-4-17(26)10-15-6-5-7-18(11-15)28-20-14(2)12-23-21(25-20)24-16-8-9-19(27-3)22-13-16/h4-9,11-13H,1,10H2,2-3H3,(H,23,24,25).
What are the key properties of 1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one?
1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one has a molecular weight of 376.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxyphenyl]but-3-en-2-one is sourced from PubChem (CID 89432434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).