8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one

C15H16F3N5O2 — CID 137286902

IUPAC8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=N/C(=C\N(C)C)c1nccc2c(=O)[nH]c(OCCC(F)(F)F)nc12
InChIInChI=1S/C15H16F3N5O2/c1-19-10(8-23(2)3)12-11-9(4-6-20-12)13(24)22-14(21-11)25-7-5-15(16,17)18/h4,6,8H,1,5,7H2,2-3H3,(H,21,22,24)/b10-8-
InChIKeyORCBGVSFIZHCPH-NTMALXAHSA-N
MW355.32 g/mol
LogP2.21
Rot. Bonds6

About 8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one

8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137286902) has the molecular formula C15H16F3N5O2 and a molecular weight of 355.32 g/mol. Its IUPAC name is 8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137286902
Molecular FormulaC15H16F3N5O2
Molecular Weight355.32 g/mol
Exact Mass355.13
IUPAC Name8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=N/C(=C\N(C)C)c1nccc2c(=O)[nH]c(OCCC(F)(F)F)nc12
InChIInChI=1S/C15H16F3N5O2/c1-19-10(8-23(2)3)12-11-9(4-6-20-12)13(24)22-14(21-11)25-7-5-15(16,17)18/h4,6,8H,1,5,7H2,2-3H3,(H,21,22,24)/b10-8-
InChIKeyORCBGVSFIZHCPH-NTMALXAHSA-N
XLogP2.21
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137286902) is 8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one is C=N/C(=C\N(C)C)c1nccc2c(=O)[nH]c(OCCC(F)(F)F)nc12.
What is the InChIKey of 8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ORCBGVSFIZHCPH-NTMALXAHSA-N. The full InChI is InChI=1S/C15H16F3N5O2/c1-19-10(8-23(2)3)12-11-9(4-6-20-12)13(24)22-14(21-11)25-7-5-15(16,17)18/h4,6,8H,1,5,7H2,2-3H3,(H,21,22,24)/b10-8-.
What are the key properties of 8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 355.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]-2-(3,3,3-trifluoropropoxy)-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137286902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).