(Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal

C19H15ClF5N5O2 — CID 175629869

IUPAC(Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal
SMILESCN/N=C\C(=C(\Cl)C=O)N1CCc2c(ncnc2Oc2cc(F)c(F)cc2C(F)(F)F)C1
InChIInChI=1S/C19H15ClF5N5O2/c1-26-29-6-16(12(20)8-31)30-3-2-10-15(7-30)27-9-28-18(10)32-17-5-14(22)13(21)4-11(17)19(23,24)25/h4-6,8-9,26H,2-3,7H2,1H3/b16-12-,29-6-
InChIKeyVVBTWBVIRJAZFD-PDJQVRCKSA-N
MW475.81 g/mol
LogP3.78
Rot. Bonds6

About (Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal

(Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal (PubChem CID 175629869) has the molecular formula C19H15ClF5N5O2 and a molecular weight of 475.81 g/mol. Its IUPAC name is (Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal.

Molecular Properties

Compound Name(Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal
PubChem CID175629869
Molecular FormulaC19H15ClF5N5O2
Molecular Weight475.81 g/mol
Exact Mass475.08
IUPAC Name(Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal
SMILESCN/N=C\C(=C(\Cl)C=O)N1CCc2c(ncnc2Oc2cc(F)c(F)cc2C(F)(F)F)C1
InChIInChI=1S/C19H15ClF5N5O2/c1-26-29-6-16(12(20)8-31)30-3-2-10-15(7-30)27-9-28-18(10)32-17-5-14(22)13(21)4-11(17)19(23,24)25/h4-6,8-9,26H,2-3,7H2,1H3/b16-12-,29-6-
InChIKeyVVBTWBVIRJAZFD-PDJQVRCKSA-N
XLogP3.78
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal
CID 174200244
4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 155089697
tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 175629416
tert-butyl 4-(4-fluoro-2-nitrophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169101079
[5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphite
CID 178034816
[5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate
CID 178034819
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281677
4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 138635985
[4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 90407553
tert-butyl 4-(2-methoxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599664
4-(4-tert-butylphenoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 11247378
tert-butyl 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599626

Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal?
The IUPAC name of (Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal (CID 175629869) is (Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal.
What is the SMILES notation for (Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal?
The canonical SMILES for (Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal is CN/N=C\C(=C(\Cl)C=O)N1CCc2c(ncnc2Oc2cc(F)c(F)cc2C(F)(F)F)C1.
What is the InChIKey of (Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal?
The InChIKey is VVBTWBVIRJAZFD-PDJQVRCKSA-N. The full InChI is InChI=1S/C19H15ClF5N5O2/c1-26-29-6-16(12(20)8-31)30-3-2-10-15(7-30)27-9-28-18(10)32-17-5-14(22)13(21)4-11(17)19(23,24)25/h4-6,8-9,26H,2-3,7H2,1H3/b16-12-,29-6-.
What are the key properties of (Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal?
(Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal has a molecular weight of 475.81 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal is sourced from PubChem (CID 175629869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).