1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

C19H14Cl3N5O2 — CID 155243121

IUPAC1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4c(Cl)cc(Cl)cc4Cl)ncnc3cn2)C1
InChIInChI=1S/C19H14Cl3N5O2/c1-2-17(28)27-7-11(8-27)29-16-5-12-15(6-23-16)24-9-25-19(12)26-18-13(21)3-10(20)4-14(18)22/h2-6,9,11H,1,7-8H2,(H,24,25,26)
InChIKeyWQAHZNGFRUCJPJ-UHFFFAOYSA-N
MW450.71 g/mol
LogP4.50
Rot. Bonds5

About 1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 155243121) has the molecular formula C19H14Cl3N5O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
PubChem CID155243121
Molecular FormulaC19H14Cl3N5O2
Molecular Weight450.71 g/mol
Exact Mass449.02
IUPAC Name1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4c(Cl)cc(Cl)cc4Cl)ncnc3cn2)C1
InChIInChI=1S/C19H14Cl3N5O2/c1-2-17(28)27-7-11(8-27)29-16-5-12-15(6-23-16)24-9-25-19(12)26-18-13(21)3-10(20)4-14(18)22/h2-6,9,11H,1,7-8H2,(H,24,25,26)
InChIKeyWQAHZNGFRUCJPJ-UHFFFAOYSA-N
XLogP4.50
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.71
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 158648773
1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 155242986
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 160635211
N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxypyrido[3,4-d]pyrimidin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyrimidin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine;methane
CID 158776050
1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243104
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3-cyclopropylphenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 158581051
1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 155242989
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156505132
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 163899230
1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 155242975

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 155243121) is 1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2cc3c(Nc4c(Cl)cc(Cl)cc4Cl)ncnc3cn2)C1.
What is the InChIKey of 1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The InChIKey is WQAHZNGFRUCJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N5O2/c1-2-17(28)27-7-11(8-27)29-16-5-12-15(6-23-16)24-9-25-19(12)26-18-13(21)3-10(20)4-14(18)22/h2-6,9,11H,1,7-8H2,(H,24,25,26).
What are the key properties of 1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 450.71 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,4,6-trichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155243121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).