8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

C19H12BrF4N5O — CID 6882106

IUPAC8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCN(C)c1c(F)c(F)c(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)c(F)c1F
InChIInChI=1S/C19H12BrF4N5O/c1-28(2)18-14(23)12(21)10(13(22)15(18)24)6-26-29-7-25-16-9-5-8(20)3-4-11(9)27-17(16)19(29)30/h3-7,27H,1-2H3/b26-6+
InChIKeyNPKFKIXHICERGL-GOTRBWPWSA-N
MW482.24 g/mol
LogP4.14
Rot. Bonds3

About 8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 6882106) has the molecular formula C19H12BrF4N5O and a molecular weight of 482.24 g/mol. Its IUPAC name is 8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID6882106
Molecular FormulaC19H12BrF4N5O
Molecular Weight482.24 g/mol
Exact Mass481.02
IUPAC Name8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCN(C)c1c(F)c(F)c(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)c(F)c1F
InChIInChI=1S/C19H12BrF4N5O/c1-28(2)18-14(23)12(21)10(13(22)15(18)24)6-26-29-7-25-16-9-5-8(20)3-4-11(9)27-17(16)19(29)30/h3-7,27H,1-2H3/b26-6+
InChIKeyNPKFKIXHICERGL-GOTRBWPWSA-N
XLogP4.14
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (CID 6882106) is 8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is CN(C)c1c(F)c(F)c(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)c(F)c1F.
What is the InChIKey of 8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is NPKFKIXHICERGL-GOTRBWPWSA-N. The full InChI is InChI=1S/C19H12BrF4N5O/c1-28(2)18-14(23)12(21)10(13(22)15(18)24)6-26-29-7-25-16-9-5-8(20)3-4-11(9)27-17(16)19(29)30/h3-7,27H,1-2H3/b26-6+.
What are the key properties of 8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 482.24 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 6882106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).