8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one

C16H18F3N5O3 — CID 137286896

IUPAC8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=N/C(=C\N(C)CCCO)c1nccc2c(=O)[nH]c(OCC(F)(F)F)nc12
InChIInChI=1S/C16H18F3N5O3/c1-20-11(8-24(2)6-3-7-25)13-12-10(4-5-21-13)14(26)23-15(22-12)27-9-16(17,18)19/h4-5,8,25H,1,3,6-7,9H2,2H3,(H,22,23,26)/b11-8-
InChIKeyLFXZBPXVEHBZFZ-FLIBITNWSA-N
MW385.35 g/mol
LogP1.57
Rot. Bonds8

About 8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one

8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137286896) has the molecular formula C16H18F3N5O3 and a molecular weight of 385.35 g/mol. Its IUPAC name is 8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137286896
Molecular FormulaC16H18F3N5O3
Molecular Weight385.35 g/mol
Exact Mass385.14
IUPAC Name8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=N/C(=C\N(C)CCCO)c1nccc2c(=O)[nH]c(OCC(F)(F)F)nc12
InChIInChI=1S/C16H18F3N5O3/c1-20-11(8-24(2)6-3-7-25)13-12-10(4-5-21-13)14(26)23-15(22-12)27-9-16(17,18)19/h4-5,8,25H,1,3,6-7,9H2,2H3,(H,22,23,26)/b11-8-
InChIKeyLFXZBPXVEHBZFZ-FLIBITNWSA-N
XLogP1.57
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137286896) is 8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one is C=N/C(=C\N(C)CCCO)c1nccc2c(=O)[nH]c(OCC(F)(F)F)nc12.
What is the InChIKey of 8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LFXZBPXVEHBZFZ-FLIBITNWSA-N. The full InChI is InChI=1S/C16H18F3N5O3/c1-20-11(8-24(2)6-3-7-25)13-12-10(4-5-21-13)14(26)23-15(22-12)27-9-16(17,18)19/h4-5,8,25H,1,3,6-7,9H2,2H3,(H,22,23,26)/b11-8-.
What are the key properties of 8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 385.35 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(Z)-2-[3-hydroxypropyl(methyl)amino]-1-(methylideneamino)ethenyl]-2-(2,2,2-trifluoroethoxy)-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137286896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).